2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid

C14H16FNO2 — CID 112740302

IUPAC2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCc1cc(F)cc(NC2(C(=O)O)CCC3CC32)c1
InChIInChI=1S/C14H16FNO2/c1-8-4-10(15)7-11(5-8)16-14(13(17)18)3-2-9-6-12(9)14/h4-5,7,9,12,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyXSDDMZRZHDKHCT-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.80
Rot. Bonds3

About 2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid

2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 112740302) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID112740302
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCc1cc(F)cc(NC2(C(=O)O)CCC3CC32)c1
InChIInChI=1S/C14H16FNO2/c1-8-4-10(15)7-11(5-8)16-14(13(17)18)3-2-9-6-12(9)14/h4-5,7,9,12,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyXSDDMZRZHDKHCT-UHFFFAOYSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-5-methylanilino)-2-methylcyclopentane-1-carboxylic acid
CID 79050443
1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
CID 81304882
1-(3-fluoro-5-methylanilino)-2-methoxycyclohexane-1-carboxylic acid
CID 106873205
4-(3-fluoro-5-methylanilino)-1-azabicyclo[3.2.1]octane-4-carboxylic acid
CID 105365521
1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid
CID 79050444
3-cyclopropyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxylic acid
CID 79044460
4-(3-fluoro-5-methylanilino)-1-methylpiperidine-4-carboxylic acid
CID 79049575
1-(3-fluoro-5-methylanilino)-3,4-dimethylcyclohexane-1-carboxylic acid
CID 79049577
2-ethyl-1-(3-fluoro-5-methylanilino)cyclohexane-1-carboxamide
CID 79055143
[1-(3-fluoro-5-methylanilino)-3-methylcyclobutyl]methanol
CID 103564816
4-(3-fluoro-5-methylanilino)-3-methylpiperidine-4-carboxamide
CID 114499616
1-[(3-fluoro-5-methylphenyl)carbamoylamino]cyclobutane-1-carboxylic acid
CID 81162784

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid (CID 112740302) is 2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid is Cc1cc(F)cc(NC2(C(=O)O)CCC3CC32)c1.
What is the InChIKey of 2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is XSDDMZRZHDKHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-8-4-10(15)7-11(5-8)16-14(13(17)18)3-2-9-6-12(9)14/h4-5,7,9,12,16H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid?
2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 249.28 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-5-methylanilino)bicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 112740302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).