tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate

C19H20Cl2FNO3 — CID 123612353

IUPACtert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(Cl)cc1F)C(O)c1cccc(Cl)c1
InChIInChI=1S/C19H20Cl2FNO3/c1-19(2,3)26-18(25)23-16(14-8-7-13(21)10-15(14)22)17(24)11-5-4-6-12(20)9-11/h4-10,16-17,24H,1-3H3,(H,23,25)
InChIKeyMEZDFRJFACPAHY-UHFFFAOYSA-N
MW400.28 g/mol
LogP5.43
Rot. Bonds4

About tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate

tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate (PubChem CID 123612353) has the molecular formula C19H20Cl2FNO3 and a molecular weight of 400.28 g/mol. Its IUPAC name is tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
PubChem CID123612353
Molecular FormulaC19H20Cl2FNO3
Molecular Weight400.28 g/mol
Exact Mass399.08
IUPAC Nametert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(Cl)cc1F)C(O)c1cccc(Cl)c1
InChIInChI=1S/C19H20Cl2FNO3/c1-19(2,3)26-18(25)23-16(14-8-7-13(21)10-15(14)22)17(24)11-5-4-6-12(20)9-11/h4-10,16-17,24H,1-3H3,(H,23,25)
InChIKeyMEZDFRJFACPAHY-UHFFFAOYSA-N
XLogP5.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.28
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate
CID 89490745
(2S,3S)-3-(3-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176486
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
(2S,3S)-3-(2,4-dichlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762376
(2R,3R)-3-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2762301
tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate
CID 83924561
tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate
CID 22261756
(2R,3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 40787326
tert-butyl 3-bromo-4-[[(1R,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]amino]-4-oxobutanoate
CID 90341891
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
(2R)-2-amino-2-(4-chloro-2-fluorophenyl)-1-(3-chlorophenyl)ethanol
CID 89490664

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate (CID 123612353) is tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate is CC(C)(C)OC(=O)NC(c1ccc(Cl)cc1F)C(O)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
The InChIKey is MEZDFRJFACPAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2FNO3/c1-19(2,3)26-18(25)23-16(14-8-7-13(21)10-15(14)22)17(24)11-5-4-6-12(20)9-11/h4-10,16-17,24H,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate?
tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate has a molecular weight of 400.28 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate is sourced from PubChem (CID 123612353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).