benzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline

C52H71ClF4N2O6Si2 — CID 159734631

IUPACbenzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline
SMILESCC(C)(C)[Si](C)(C)OC1CCC(c2ccc(N)cc2F)CC1F.CC(C)(C)[Si](C)(C)OC1CCC(c2ccc(NC(=O)OCc3ccccc3)cc2F)CC1F.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C26H35F2NO3Si.C18H29F2NOSi.C8H7ClO2/c1-26(2,3)33(4,5)32-24-14-11-19(15-23(24)28)21-13-12-20(16-22(21)27)29-25(30)31-17-18-9-7-6-8-10-18;1-18(2,3)23(4,5)22-17-9-6-12(10-16(17)20)14-8-7-13(21)11-15(14)19;9-8(10)11-6-7-4-2-1-3-5-7/h6-10,12-13,16,19,23-24H,11,14-15,17H2,1-5H3,(H,29,30);7-8,11-12,16-17H,6,9-10,21H2,1-5H3;1-5H,6H2
InChIKeyNBRFPWJEFYPFNU-UHFFFAOYSA-N
MW987.76 g/mol
LogP15.54
Rot. Bonds11

About benzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline

benzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline (PubChem CID 159734631) has the molecular formula C52H71ClF4N2O6Si2 and a molecular weight of 987.76 g/mol. Its IUPAC name is benzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline.

Molecular Properties

Compound Namebenzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline
PubChem CID159734631
Molecular FormulaC52H71ClF4N2O6Si2
Molecular Weight987.76 g/mol
Exact Mass986.45
IUPAC Namebenzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline
SMILESCC(C)(C)[Si](C)(C)OC1CCC(c2ccc(N)cc2F)CC1F.CC(C)(C)[Si](C)(C)OC1CCC(c2ccc(NC(=O)OCc3ccccc3)cc2F)CC1F.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C26H35F2NO3Si.C18H29F2NOSi.C8H7ClO2/c1-26(2,3)33(4,5)32-24-14-11-19(15-23(24)28)21-13-12-20(16-22(21)27)29-25(30)31-17-18-9-7-6-8-10-18;1-18(2,3)23(4,5)22-17-9-6-12(10-16(17)20)14-8-7-13(21)11-15(14)19;9-8(10)11-6-7-4-2-1-3-5-7/h6-10,12-13,16,19,23-24H,11,14-15,17H2,1-5H3,(H,29,30);7-8,11-12,16-17H,6,9-10,21H2,1-5H3;1-5H,6H2
InChIKeyNBRFPWJEFYPFNU-UHFFFAOYSA-N
XLogP15.54
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.76
LogP ≤ 515.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline with MolForge

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Related Compounds

benzyl N-[4-[(6S,8R)-6-[tert-butyl(dimethyl)silyl]oxy-1,4-dioxaspiro[4.5]decan-8-yl]-3-fluorophenyl]carbamate;benzyl N-[4-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclohexyl]-3-fluorophenyl]carbamate;ethane-1,2-diol
CID 158397260
tert-butyl N-[(1R,5S)-3-benzyl-3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-azoniabicyclo[3.1.0]hexan-6-yl]carbamate
CID 91229016
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]carbamate
CID 11232635
benzyl N-(3-fluoro-4-tritylsulfanylphenyl)carbamate
CID 22714564
ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
CID 67154749
benzyl N-[4-(dimethoxymethyl)-3-fluorophenyl]carbamate
CID 22245060
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
(3-aminophenyl)methyl N-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]phenyl]carbamate
CID 10791831
benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate
CID 140988545
benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637
benzyl N-[2-[(5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxycyclohexen-1-yl]ethyl]carbamate
CID 139249222

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline?
The IUPAC name of benzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline (CID 159734631) is benzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline.
What is the SMILES notation for benzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline?
The canonical SMILES for benzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline is CC(C)(C)[Si](C)(C)OC1CCC(c2ccc(N)cc2F)CC1F.CC(C)(C)[Si](C)(C)OC1CCC(c2ccc(NC(=O)OCc3ccccc3)cc2F)CC1F.O=C(Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline?
The InChIKey is NBRFPWJEFYPFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2NO3Si.C18H29F2NOSi.C8H7ClO2/c1-26(2,3)33(4,5)32-24-14-11-19(15-23(24)28)21-13-12-20(16-22(21)27)29-25(30)31-17-18-9-7-6-8-10-18;1-18(2,3)23(4,5)22-17-9-6-12(10-16(17)20)14-8-7-13(21)11-15(14)19;9-8(10)11-6-7-4-2-1-3-5-7/h6-10,12-13,16,19,23-24H,11,14-15,17H2,1-5H3,(H,29,30);7-8,11-12,16-17H,6,9-10,21H2,1-5H3;1-5H,6H2.
What are the key properties of benzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline?
benzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline has a molecular weight of 987.76 g/mol, XLogP of 15.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluorophenyl]carbamate;benzyl carbonochloridate;4-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexyl]-3-fluoroaniline is sourced from PubChem (CID 159734631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).