4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid

C15H19F2NO2 — CID 78944310

IUPAC4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid
SMILESCC(C)CCN(c1c(F)cc(C(=O)O)cc1F)C1CC1
InChIInChI=1S/C15H19F2NO2/c1-9(2)5-6-18(11-3-4-11)14-12(16)7-10(15(19)20)8-13(14)17/h7-9,11H,3-6H2,1-2H3,(H,19,20)
InChIKeyTXSNOOCPCTZBCO-UHFFFAOYSA-N
MW283.32 g/mol
LogP3.68
Rot. Bonds6

About 4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid

4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid (PubChem CID 78944310) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid
PubChem CID78944310
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid
SMILESCC(C)CCN(c1c(F)cc(C(=O)O)cc1F)C1CC1
InChIInChI=1S/C15H19F2NO2/c1-9(2)5-6-18(11-3-4-11)14-12(16)7-10(15(19)20)8-13(14)17/h7-9,11H,3-6H2,1-2H3,(H,19,20)
InChIKeyTXSNOOCPCTZBCO-UHFFFAOYSA-N
XLogP3.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Dimethylamino)benzoic acid
CID 12092
4-(Hexadecylamino)benzoic acid
CID 47263
4-(Methylamino)benzoic acid
CID 66345
Benzoic acid, 4-(diethylamino)-
CID 79480
4-(Bis(2-chloroethyl)amino)benzoic acid
CID 14356
4-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 773130
4-(Butylamino)benzoic acid
CID 95946
4-(Piperidin-1-yl)benzoic acid
CID 764599
4-(4-Methylpiperazin-1-yl)benzoic acid
CID 736532
4-(Allylamino)benzoic acid
CID 283473
Sodium p-dimethylaminobenzoate
CID 23699059
4-(Ethylamino)benzoic acid
CID 2775249

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid (CID 78944310) is 4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid is CC(C)CCN(c1c(F)cc(C(=O)O)cc1F)C1CC1.
What is the InChIKey of 4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid?
The InChIKey is TXSNOOCPCTZBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-9(2)5-6-18(11-3-4-11)14-12(16)7-10(15(19)20)8-13(14)17/h7-9,11H,3-6H2,1-2H3,(H,19,20).
What are the key properties of 4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid?
4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid has a molecular weight of 283.32 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(3-methylbutyl)amino]-3,5-difluorobenzoic acid is sourced from PubChem (CID 78944310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).