tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate

C17H23ClF3NO3 — CID 54166693

IUPACtert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate
SMILESCCCCC(O)(c1cc(Cl)ccc1NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C17H23ClF3NO3/c1-5-6-9-16(24,17(19,20)21)12-10-11(18)7-8-13(12)22-14(23)25-15(2,3)4/h7-8,10,24H,5-6,9H2,1-4H3,(H,22,23)
InChIKeyOSCUQHHGROEQRF-UHFFFAOYSA-N
MW381.82 g/mol
LogP5.63
Rot. Bonds5

About tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate

tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate (PubChem CID 54166693) has the molecular formula C17H23ClF3NO3 and a molecular weight of 381.82 g/mol. Its IUPAC name is tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate
PubChem CID54166693
Molecular FormulaC17H23ClF3NO3
Molecular Weight381.82 g/mol
Exact Mass381.13
IUPAC Nametert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate
SMILESCCCCC(O)(c1cc(Cl)ccc1NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C17H23ClF3NO3/c1-5-6-9-16(24,17(19,20)21)12-10-11(18)7-8-13(12)22-14(23)25-15(2,3)4/h7-8,10,24H,5-6,9H2,1-4H3,(H,22,23)
InChIKeyOSCUQHHGROEQRF-UHFFFAOYSA-N
XLogP5.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.82
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate
CID 84551483
[5-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azanium
CID 144745130
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-(2,3-dichloro-4-fluorophenyl)carbamate
CID 68582591
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
1-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108888189
tert-butyl N-(4-butoxy-2-methylphenyl)carbamate
CID 140675962
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
4-butoxy-N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 4512796
tert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate
CID 70940213
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-pentylurea
CID 108990788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate (CID 54166693) is tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate is CCCCC(O)(c1cc(Cl)ccc1NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate?
The InChIKey is OSCUQHHGROEQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF3NO3/c1-5-6-9-16(24,17(19,20)21)12-10-11(18)7-8-13(12)22-14(23)25-15(2,3)4/h7-8,10,24H,5-6,9H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate?
tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate has a molecular weight of 381.82 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate is sourced from PubChem (CID 54166693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).