cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid

C8H13FO2 — CID 96581669

IUPACcis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1CF
InChIInChI=1S/C8H13FO2/c9-5-6-3-1-2-4-7(6)8(10)11/h6-7H,1-5H2,(H,10,11)/t6-,7+/m1/s1
InChIKeyUDAJCYNJLLPJCQ-RQJHMYQMSA-N
MW160.19 g/mol
LogP1.85
Rot. Bonds2

About cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid

cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 96581669) has the molecular formula C8H13FO2 and a molecular weight of 160.19 g/mol. Its IUPAC name is cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID96581669
Molecular FormulaC8H13FO2
Molecular Weight160.19 g/mol
Exact Mass160.09
IUPAC Namecis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1CF
InChIInChI=1S/C8H13FO2/c9-5-6-3-1-2-4-7(6)8(10)11/h6-7H,1-5H2,(H,10,11)/t6-,7+/m1/s1
InChIKeyUDAJCYNJLLPJCQ-RQJHMYQMSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(1R,2S)-2-(fluoromethyl)cyclopentane-1-carboxylic acid
CID 96581659
cis-(1R,2R)-2-(fluoromethyl)cyclobutane-1-carboxylic acid
CID 96581648
2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid
CID 175486493
2-(cyclopentylmethyl)cycloheptane-1-carboxylic acid
CID 81020373
trans-(1S,2R)-2-(fluoromethyl)cyclopropane-1-carboxylic acid
CID 162341780
(2S)-2-ethylcyclopentane-1-carboxylic acid
CID 59114270
2-(cyclohexylmethyl)cyclopentane-1-carboxylic acid
CID 81008981
trans-(1S,2R)-2-[(dimethylamino)methyl]cyclohexane-1-carboxylic acid
CID 145395448
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
trans-(1R,2S)-2-(acetyloxymethyl)cyclohexane-1-carboxylic acid
CID 139948026
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
cis-(1R,2S)-2-aminocyclohexane-1-carboxylic acid
CID 2724639

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid (CID 96581669) is cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1CF.
What is the InChIKey of cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is UDAJCYNJLLPJCQ-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H13FO2/c9-5-6-3-1-2-4-7(6)8(10)11/h6-7H,1-5H2,(H,10,11)/t6-,7+/m1/s1.
What are the key properties of cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid?
cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 160.19 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-(fluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 96581669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).