cis-(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C15H15ClF3NO3 — CID 42301714

IUPACcis-(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H15ClF3NO3/c16-12-6-5-8(7-11(12)15(17,18)19)20-13(21)9-3-1-2-4-10(9)14(22)23/h5-7,9-10H,1-4H2,(H,20,21)(H,22,23)/t9-,10+/m1/s1
InChIKeyBGOGLPXVWAORCG-ZJUUUORDSA-N
MW349.74 g/mol
LogP4.19
Rot. Bonds3

About cis-(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 42301714) has the molecular formula C15H15ClF3NO3 and a molecular weight of 349.74 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID42301714
Molecular FormulaC15H15ClF3NO3
Molecular Weight349.74 g/mol
Exact Mass349.07
IUPAC Namecis-(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H15ClF3NO3/c16-12-6-5-8(7-11(12)15(17,18)19)20-13(21)9-3-1-2-4-10(9)14(22)23/h5-7,9-10H,1-4H2,(H,20,21)(H,22,23)/t9-,10+/m1/s1
InChIKeyBGOGLPXVWAORCG-ZJUUUORDSA-N
XLogP4.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 42301714) is cis-(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of cis-(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BGOGLPXVWAORCG-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H15ClF3NO3/c16-12-6-5-8(7-11(12)15(17,18)19)20-13(21)9-3-1-2-4-10(9)14(22)23/h5-7,9-10H,1-4H2,(H,20,21)(H,22,23)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 349.74 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 42301714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).