3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid

C14H16FNO2 — CID 43728029

IUPAC3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NCC2CC=CCC2)c1
InChIInChI=1S/C14H16FNO2/c15-12-7-6-11(14(17)18)8-13(12)16-9-10-4-2-1-3-5-10/h1-2,6-8,10,16H,3-5,9H2,(H,17,18)
InChIKeyMAQYRFUIMMAEQI-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.29
Rot. Bonds4

About 3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid

3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid (PubChem CID 43728029) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid
PubChem CID43728029
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(NCC2CC=CCC2)c1
InChIInChI=1S/C14H16FNO2/c15-12-7-6-11(14(17)18)8-13(12)16-9-10-4-2-1-3-5-10/h1-2,6-8,10,16H,3-5,9H2,(H,17,18)
InChIKeyMAQYRFUIMMAEQI-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-(oxolan-3-ylmethylamino)benzoic acid
CID 43728204
methyl 5-(cyclohex-3-en-1-ylmethylamino)-2,4-difluorobenzoate
CID 43731395
3-(cyclohex-3-en-1-ylmethylamino)-4-methoxybenzamide
CID 43735274
3-[(4-cyclopropylphenyl)methylamino]-4-fluorobenzoic acid
CID 79969560
methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655832
N-(cyclohex-3-en-1-ylmethyl)-4-fluoro-3-methylaniline
CID 62810912
3-(3-cyclopentylpropanoylamino)-4-fluorobenzoic acid
CID 60748335
4-bromo-N-(cyclohex-3-en-1-ylmethyl)-2,6-difluoroaniline
CID 65470058
4-amino-3-(cyclohexylmethylamino)benzoic acid
CID 82785208
3-[(3-aminocyclopentyl)amino]-4-fluorobenzoic acid
CID 79461554
4-fluoro-3-(oxan-4-ylmethylcarbamoylamino)benzoic acid
CID 63705581
methyl N-[5-[[2-[[(1R)-cyclohex-3-en-1-yl]methylamino]-2-oxoacetyl]amino]-2-fluorophenyl]carbamate
CID 95192852

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid?
The IUPAC name of 3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid (CID 43728029) is 3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid?
The canonical SMILES for 3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(NCC2CC=CCC2)c1.
What is the InChIKey of 3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid?
The InChIKey is MAQYRFUIMMAEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c15-12-7-6-11(14(17)18)8-13(12)16-9-10-4-2-1-3-5-10/h1-2,6-8,10,16H,3-5,9H2,(H,17,18).
What are the key properties of 3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid?
3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid has a molecular weight of 249.28 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohex-3-en-1-ylmethylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 43728029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).