cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate

C9H14F2O3 — CID 118309432

IUPACcis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(F)(F)C[C@H]1CO
InChIInChI=1S/C9H14F2O3/c1-14-8(13)7-2-3-9(10,11)4-6(7)5-12/h6-7,12H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyYEZJXRNNIAAFNF-NKWVEPMBSA-N
MW208.20 g/mol
LogP1.20
Rot. Bonds2

About cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate

cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 118309432) has the molecular formula C9H14F2O3 and a molecular weight of 208.20 g/mol. Its IUPAC name is cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID118309432
Molecular FormulaC9H14F2O3
Molecular Weight208.20 g/mol
Exact Mass208.09
IUPAC Namecis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(F)(F)C[C@H]1CO
InChIInChI=1S/C9H14F2O3/c1-14-8(13)7-2-3-9(10,11)4-6(7)5-12/h6-7,12H,2-5H2,1H3/t6-,7+/m0/s1
InChIKeyYEZJXRNNIAAFNF-NKWVEPMBSA-N
XLogP1.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-(hydroxymethyl)cyclopentane-1-carboxylate
CID 15712735
methyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate
CID 118308963
cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156900270
trans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate
CID 42640503
methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate
CID 167239486
methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate
CID 118309004
trans-dimethyl (1R,2R)-4-(hydroxymethyl)cyclopentane-1,2-dicarboxylate
CID 10330914
methyl (2R)-2-[(3,3-difluorocyclopentyl)amino]butanoate
CID 162556346
cis-methyl (1S,2S)-2-(aminomethyl)cyclobutane-1-carboxylate
CID 55285846
2-[(3,3-difluorocyclopentyl)amino]ethyl cyclopropanecarboxylate
CID 174623149
(3,3-difluorocyclopentyl)methanol;ethyl 3,3-difluorocyclopentane-1-carboxylate
CID 158542629
trans-methyl (1R,3S)-3-(aminomethyl)-3-fluorocyclopentane-1-carboxylate;hydrochloride
CID 138991198

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate (CID 118309432) is cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCC(F)(F)C[C@H]1CO.
What is the InChIKey of cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is YEZJXRNNIAAFNF-NKWVEPMBSA-N. The full InChI is InChI=1S/C9H14F2O3/c1-14-8(13)7-2-3-9(10,11)4-6(7)5-12/h6-7,12H,2-5H2,1H3/t6-,7+/m0/s1.
What are the key properties of cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate?
cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 208.20 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 118309432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).