4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid

C16H15BrFNO2 — CID 82963526

IUPAC4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(C)c1ccc(Br)cc1F
InChIInChI=1S/C16H15BrFNO2/c1-9-7-11(16(20)21)3-6-15(9)19-10(2)13-5-4-12(17)8-14(13)18/h3-8,10,19H,1-2H3,(H,20,21)
InChIKeyRTPYPPTTZOAGGA-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.77
Rot. Bonds4

About 4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid

4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid (PubChem CID 82963526) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is 4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid
PubChem CID82963526
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(C)c1ccc(Br)cc1F
InChIInChI=1S/C16H15BrFNO2/c1-9-7-11(16(20)21)3-6-15(9)19-10(2)13-5-4-12(17)8-14(13)18/h3-8,10,19H,1-2H3,(H,20,21)
InChIKeyRTPYPPTTZOAGGA-UHFFFAOYSA-N
XLogP4.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylaniline
CID 82962050
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
4-[1-(3-bromophenyl)ethylamino]-3-methylbenzoic acid
CID 43736128
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline
CID 82963536
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-chloro-4-methylaniline
CID 82963042
3-fluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 62710157
3-bromo-4-[1-(2-methylphenyl)ethylamino]benzoic acid
CID 82800677
3-bromo-4-[1-(3-fluoro-4-methylphenyl)ethylamino]benzoic acid
CID 82787749
4-bromo-2-[1-(4-bromo-2-fluorophenyl)ethylamino]benzonitrile
CID 107797536
4-bromo-N-[1-(2,4-dibromophenyl)ethyl]-2-fluoroaniline
CID 60781277
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid
CID 79250551
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-propan-2-ylaniline
CID 82961349

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid (CID 82963526) is 4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(C)c1ccc(Br)cc1F.
What is the InChIKey of 4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid?
The InChIKey is RTPYPPTTZOAGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-9-7-11(16(20)21)3-6-15(9)19-10(2)13-5-4-12(17)8-14(13)18/h3-8,10,19H,1-2H3,(H,20,21).
What are the key properties of 4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid?
4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid has a molecular weight of 352.20 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromo-2-fluorophenyl)ethylamino]-3-methylbenzoic acid is sourced from PubChem (CID 82963526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).