trans-(1R,2R)-1-(4-chloro-3-fluorophenyl)-2-hydroxycyclohexane-1-carboxylic acid

C13H14ClFO3 — CID 68674317

IUPACtrans-(1R,2R)-1-(4-chloro-3-fluorophenyl)-2-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@]1(c2ccc(Cl)c(F)c2)CCCC[C@H]1O
InChIInChI=1S/C13H14ClFO3/c14-9-5-4-8(7-10(9)15)13(12(17)18)6-2-1-3-11(13)16/h4-5,7,11,16H,1-3,6H2,(H,17,18)/t11-,13-/m1/s1
InChIKeySPYRCXYKFDNFPU-DGCLKSJQSA-N
MW272.70 g/mol
LogP2.74
Rot. Bonds2

About trans-(1R,2R)-1-(4-chloro-3-fluorophenyl)-2-hydroxycyclohexane-1-carboxylic acid

trans-(1R,2R)-1-(4-chloro-3-fluorophenyl)-2-hydroxycyclohexane-1-carboxylic acid (PubChem CID 68674317) has the molecular formula C13H14ClFO3 and a molecular weight of 272.70 g/mol. Its IUPAC name is trans-(1R,2R)-1-(4-chloro-3-fluorophenyl)-2-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-1-(4-chloro-3-fluorophenyl)-2-hydroxycyclohexane-1-carboxylic acid
PubChem CID68674317
Molecular FormulaC13H14ClFO3
Molecular Weight272.70 g/mol
Exact Mass272.06
IUPAC Nametrans-(1R,2R)-1-(4-chloro-3-fluorophenyl)-2-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@]1(c2ccc(Cl)c(F)c2)CCCC[C@H]1O
InChIInChI=1S/C13H14ClFO3/c14-9-5-4-8(7-10(9)15)13(12(17)18)6-2-1-3-11(13)16/h4-5,7,11,16H,1-3,6H2,(H,17,18)/t11-,13-/m1/s1
InChIKeySPYRCXYKFDNFPU-DGCLKSJQSA-N
XLogP2.74
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.70
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2R)-1-(3,4-dichlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid
CID 68673143
trans-(1R,2R)-1-(3-chlorophenyl)-2-hydroxycyclohexane-1-carboxylic acid
CID 68674879
cis-(1S,2R)-2-hydroxy-1-naphthalen-2-ylcyclohexane-1-carboxylic acid
CID 68673102
cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 68673384
cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethoxy)phenyl]cyclohexane-1-carboxylic acid
CID 68673345
1-(4-chloro-3-fluorophenyl)cyclobutan-1-ol
CID 68719259
1-(4-chloro-3-fluorophenyl)cyclopropan-1-ol
CID 107993183
1-[(4-chloro-3-fluorobenzoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 107997812
2-(4-chloro-3-fluorobenzoyl)cyclohexane-1-carboxylic acid
CID 146004288
1-[(4-chloro-3-fluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61468561
1-(4-chloro-3-fluorophenyl)-4-methylcyclohexan-1-ol
CID 143626038
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid
CID 107889012

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-(4-chloro-3-fluorophenyl)-2-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-1-(4-chloro-3-fluorophenyl)-2-hydroxycyclohexane-1-carboxylic acid (CID 68674317) is trans-(1R,2R)-1-(4-chloro-3-fluorophenyl)-2-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-1-(4-chloro-3-fluorophenyl)-2-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-1-(4-chloro-3-fluorophenyl)-2-hydroxycyclohexane-1-carboxylic acid is O=C(O)[C@@]1(c2ccc(Cl)c(F)c2)CCCC[C@H]1O.
What is the InChIKey of trans-(1R,2R)-1-(4-chloro-3-fluorophenyl)-2-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is SPYRCXYKFDNFPU-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H14ClFO3/c14-9-5-4-8(7-10(9)15)13(12(17)18)6-2-1-3-11(13)16/h4-5,7,11,16H,1-3,6H2,(H,17,18)/t11-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-1-(4-chloro-3-fluorophenyl)-2-hydroxycyclohexane-1-carboxylic acid?
trans-(1R,2R)-1-(4-chloro-3-fluorophenyl)-2-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 272.70 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-(4-chloro-3-fluorophenyl)-2-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 68674317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).