1-(2-fluoroanilino)cyclohexane-1-carboxylate

C13H15FNO2- — CID 7158135

IUPAC1-(2-fluoroanilino)cyclohexane-1-carboxylate
SMILESO=C([O-])C1(Nc2ccccc2F)CCCCC1
InChIInChI=1S/C13H16FNO2/c14-10-6-2-3-7-11(10)15-13(12(16)17)8-4-1-5-9-13/h2-3,6-7,15H,1,4-5,8-9H2,(H,16,17)/p-1
InChIKeyZKXKMSMSLQWXHE-UHFFFAOYSA-M
MW236.27 g/mol
LogP1.69
Rot. Bonds3

About 1-(2-fluoroanilino)cyclohexane-1-carboxylate

1-(2-fluoroanilino)cyclohexane-1-carboxylate (PubChem CID 7158135) has the molecular formula C13H15FNO2- and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(2-fluoroanilino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-(2-fluoroanilino)cyclohexane-1-carboxylate
PubChem CID7158135
Molecular FormulaC13H15FNO2-
Molecular Weight236.27 g/mol
Exact Mass236.11
IUPAC Name1-(2-fluoroanilino)cyclohexane-1-carboxylate
SMILESO=C([O-])C1(Nc2ccccc2F)CCCCC1
InChIInChI=1S/C13H16FNO2/c14-10-6-2-3-7-11(10)15-13(12(16)17)8-4-1-5-9-13/h2-3,6-7,15H,1,4-5,8-9H2,(H,16,17)/p-1
InChIKeyZKXKMSMSLQWXHE-UHFFFAOYSA-M
XLogP1.69
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoroanilino)cyclooctane-1-carboxylic acid
CID 60993611
3-(2-fluoroanilino)-1,1-dioxothiolane-3-carboxamide
CID 63166201
methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate
CID 65085053
1-(2-bromoanilino)cyclohexane-1-carboxylic acid
CID 60992832
4-(2-fluoroanilino)-1-propan-2-ylazepane-4-carboxamide
CID 65075891
1-(1-carbamothioylcyclopentyl)-3-(2-fluorophenyl)urea
CID 61122214
2-(1-aminocyclopentyl)-N-(2-fluorophenyl)acetamide
CID 64685138
1-(2-bromoanilino)cycloheptane-1-carboxamide
CID 54891882
1-(2-chloroanilino)cycloheptane-1-carboxylic acid
CID 60990839
4-ethyl-1-(2-fluoroanilino)cyclohexane-1-carboxylic acid
CID 60993612
4-(2-fluoroanilino)-1-propan-2-ylpiperidine-4-carboxylic acid
CID 60994611
1-(2-fluoroanilino)-2,2-dimethylcyclopentane-1-carboxylic acid
CID 79857270

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroanilino)cyclohexane-1-carboxylate?
The IUPAC name of 1-(2-fluoroanilino)cyclohexane-1-carboxylate (CID 7158135) is 1-(2-fluoroanilino)cyclohexane-1-carboxylate.
What is the SMILES notation for 1-(2-fluoroanilino)cyclohexane-1-carboxylate?
The canonical SMILES for 1-(2-fluoroanilino)cyclohexane-1-carboxylate is O=C([O-])C1(Nc2ccccc2F)CCCCC1.
What is the InChIKey of 1-(2-fluoroanilino)cyclohexane-1-carboxylate?
The InChIKey is ZKXKMSMSLQWXHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16FNO2/c14-10-6-2-3-7-11(10)15-13(12(16)17)8-4-1-5-9-13/h2-3,6-7,15H,1,4-5,8-9H2,(H,16,17)/p-1.
What are the key properties of 1-(2-fluoroanilino)cyclohexane-1-carboxylate?
1-(2-fluoroanilino)cyclohexane-1-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroanilino)cyclohexane-1-carboxylate is sourced from PubChem (CID 7158135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).