4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid

C17H24FNO2 — CID 65086823

IUPAC4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid
SMILESCC(C)C1CCCC(Nc2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C17H24FNO2/c1-11(2)12-4-3-5-14(8-6-12)19-16-10-13(17(20)21)7-9-15(16)18/h7,9-12,14,19H,3-6,8H2,1-2H3,(H,20,21)
InChIKeyNBQBOWBWUVGKGD-UHFFFAOYSA-N
MW293.38 g/mol
LogP4.54
Rot. Bonds4

About 4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid

4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid (PubChem CID 65086823) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is 4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid
PubChem CID65086823
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Name4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid
SMILESCC(C)C1CCCC(Nc2cc(C(=O)O)ccc2F)CC1
InChIInChI=1S/C17H24FNO2/c1-11(2)12-4-3-5-14(8-6-12)19-16-10-13(17(20)21)7-9-15(16)18/h7,9-12,14,19H,3-6,8H2,1-2H3,(H,20,21)
InChIKeyNBQBOWBWUVGKGD-UHFFFAOYSA-N
XLogP4.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[(1-propan-2-ylazepan-4-yl)amino]benzoic acid
CID 65074474
3-[(1-ethylazepan-4-yl)amino]-4-fluorobenzoic acid
CID 65074475
3-[(3-aminocyclopentyl)amino]-4-fluorobenzoic acid
CID 79461554
4-fluoro-3-[(2-methylcyclopentyl)amino]benzoic acid
CID 65043893
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
4-fluoro-3-[(5-methyl-2-propan-2-ylcyclohexyl)amino]benzoic acid
CID 43728096
methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate
CID 65084484
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
CID 102868800
N-(4-chloro-2-iodophenyl)-4-propan-2-ylcycloheptan-1-amine
CID 107631697
N-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine
CID 107527132
3-[(2,2-dimethylcyclohexyl)amino]-4-fluorobenzoic acid
CID 79834911
3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid
CID 114101708

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid (CID 65086823) is 4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid is CC(C)C1CCCC(Nc2cc(C(=O)O)ccc2F)CC1.
What is the InChIKey of 4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid?
The InChIKey is NBQBOWBWUVGKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-11(2)12-4-3-5-14(8-6-12)19-16-10-13(17(20)21)7-9-15(16)18/h7,9-12,14,19H,3-6,8H2,1-2H3,(H,20,21).
What are the key properties of 4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid?
4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid has a molecular weight of 293.38 g/mol, XLogP of 4.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid is sourced from PubChem (CID 65086823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).