2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid

C14H17BrFNO2 — CID 107540182

IUPAC2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid
SMILESCCCN(CC1CC1)c1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C14H17BrFNO2/c1-2-7-17(8-9-3-4-9)11-6-5-10(14(18)19)12(15)13(11)16/h5-6,9H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyKSWHOPIZWLACKP-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.91
Rot. Bonds6

About 2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid

2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid (PubChem CID 107540182) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid
PubChem CID107540182
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid
SMILESCCCN(CC1CC1)c1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C14H17BrFNO2/c1-2-7-17(8-9-3-4-9)11-6-5-10(14(18)19)12(15)13(11)16/h5-6,9H,2-4,7-8H2,1H3,(H,18,19)
InChIKeyKSWHOPIZWLACKP-UHFFFAOYSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(dipropylamino)-3-fluorobenzoic acid
CID 107540106
2-[cyclopropylmethyl(propyl)amino]-4-methylbenzoic acid
CID 62701337
2-[cyclopropylmethyl(propyl)amino]-5-(trifluoromethyl)benzoic acid
CID 63514861
4-[cyclopropylmethyl(propyl)amino]-2-methylbenzoic acid
CID 62134263
2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid
CID 107540121
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550
4-[bis(cyclopropylmethyl)amino]-2-bromo-3-fluorobenzenecarboximidamide
CID 107536514
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 107540166
4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 107935574
4-[bis(cyclopropylmethyl)amino]-2-fluorobenzoic acid
CID 115485485
3-amino-4-[cyclopropylmethyl(propyl)amino]benzamide
CID 43588001
4-[cyclopropylmethyl(ethyl)amino]-2-methylbenzoic acid
CID 63954988

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid (CID 107540182) is 2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid is CCCN(CC1CC1)c1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid?
The InChIKey is KSWHOPIZWLACKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-2-7-17(8-9-3-4-9)11-6-5-10(14(18)19)12(15)13(11)16/h5-6,9H,2-4,7-8H2,1H3,(H,18,19).
What are the key properties of 2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid?
2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid has a molecular weight of 330.20 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 107540182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).