4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid

C15H18FNO2 — CID 115485485

IUPAC4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(N(CC2CC2)CC2CC2)cc1F
InChIInChI=1S/C15H18FNO2/c16-14-7-12(5-6-13(14)15(18)19)17(8-10-1-2-10)9-11-3-4-11/h5-7,10-11H,1-4,8-9H2,(H,18,19)
InChIKeyZIGBGFXUEJVRLB-UHFFFAOYSA-N
MW263.31 g/mol
LogP3.15
Rot. Bonds6

About 4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid

4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid (PubChem CID 115485485) has the molecular formula C15H18FNO2 and a molecular weight of 263.31 g/mol. Its IUPAC name is 4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid
PubChem CID115485485
Molecular FormulaC15H18FNO2
Molecular Weight263.31 g/mol
Exact Mass263.13
IUPAC Name4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(N(CC2CC2)CC2CC2)cc1F
InChIInChI=1S/C15H18FNO2/c16-14-7-12(5-6-13(14)15(18)19)17(8-10-1-2-10)9-11-3-4-11/h5-7,10-11H,1-4,8-9H2,(H,18,19)
InChIKeyZIGBGFXUEJVRLB-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-4-[bis(cyclopropylmethyl)amino]benzoic acid
CID 113419827
4-[cyclopropylmethyl(ethyl)amino]-2-methylbenzoic acid
CID 63954988
4-[cyclopropylmethyl(propyl)amino]-2-methylbenzoic acid
CID 62134263
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
4-[(4,4-dimethylcyclohexyl)-methylamino]-2-fluorobenzoic acid
CID 115485553
4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107796201
2-[cyclopropylmethyl-(2,4-difluorobenzoyl)amino]acetic acid
CID 43655083
4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 106699160
2-fluoro-4-[methyl(pentan-3-yl)amino]benzoic acid
CID 115485310
5-[cyclopropylmethyl(ethyl)amino]-2-fluoro-4-nitrobenzoic acid
CID 104699962
2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid
CID 107540182
4-[cyclopropyl(cyclopropylmethyl)amino]-2-fluorobenzenecarbothioamide
CID 113295925

Frequently Asked Questions

What is the IUPAC name of 4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid (CID 115485485) is 4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid is O=C(O)c1ccc(N(CC2CC2)CC2CC2)cc1F.
What is the InChIKey of 4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid?
The InChIKey is ZIGBGFXUEJVRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO2/c16-14-7-12(5-6-13(14)15(18)19)17(8-10-1-2-10)9-11-3-4-11/h5-7,10-11H,1-4,8-9H2,(H,18,19).
What are the key properties of 4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid?
4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid has a molecular weight of 263.31 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 115485485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).