[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid

C7H11F2NO3 — CID 67350638

IUPAC[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1CCCC(F)(F)[C@H]1O
InChIInChI=1S/C7H11F2NO3/c8-7(9)3-1-2-4(5(7)11)10-6(12)13/h4-5,10-11H,1-3H2,(H,12,13)/t4-,5+/m1/s1
InChIKeyITVINZJNISFWNT-UHNVWZDZSA-N
MW195.16 g/mol
LogP0.80
Rot. Bonds1

About [(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid

[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid (PubChem CID 67350638) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is [(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid
PubChem CID67350638
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid
SMILESO=C(O)N[C@@H]1CCCC(F)(F)[C@H]1O
InChIInChI=1S/C7H11F2NO3/c8-7(9)3-1-2-4(5(7)11)10-6(12)13/h4-5,10-11H,1-3H2,(H,12,13)/t4-,5+/m1/s1
InChIKeyITVINZJNISFWNT-UHNVWZDZSA-N
XLogP0.80
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl N-((1R,2R)-2-hydroxycyclohexyl)carbamate
CID 103846249
2,2,2-trifluoroethyl N-(4-hydroxycyclohexyl)carbamate
CID 45792173
(3,3,4,4,5,5,6,6,6-Nonafluoro-2-hydroxyhexyl)carbamic acid
CID 21076566
tert-Butyl ((1R,2S)-3,3-difluoro-2-hydroxycyclohexyl)carbamate
CID 58046418
tert-butyl N-[(1S,6R)-2,2-difluoro-6-hydroxycyclohexyl]carbamate
CID 58385885
tert-butyl N-[(1R,6S)-2,2-difluoro-6-hydroxycyclohexyl]carbamate
CID 59604037
tert-butyl (1S,2R)-3,3-difluoro-2-hydroxycyclohexylcarbamate
CID 68077665
[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid
CID 68777702
tert-butyl N-[(2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamate
CID 70916927
tert-butyl N-[(1R)-3,3-difluoro-2-hydroxycyclohexyl]carbamate
CID 71035474
Tert-butyl N-(3,3-difluoro-2-hydroxycyclohexyl)carbamate
CID 76672206
(3,3-Difluoro-2-hydroxycyclohexyl)carbamic acid
CID 77271424

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid?
The IUPAC name of [(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid (CID 67350638) is [(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid?
The canonical SMILES for [(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid is O=C(O)N[C@@H]1CCCC(F)(F)[C@H]1O.
What is the InChIKey of [(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid?
The InChIKey is ITVINZJNISFWNT-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H11F2NO3/c8-7(9)3-1-2-4(5(7)11)10-6(12)13/h4-5,10-11H,1-3H2,(H,12,13)/t4-,5+/m1/s1.
What are the key properties of [(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid?
[(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid has a molecular weight of 195.16 g/mol, XLogP of 0.80, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-3,3-difluoro-2-hydroxycyclohexyl]carbamic acid is sourced from PubChem (CID 67350638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).