4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid

C14H9F4NO2 — CID 139501612

IUPAC4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(NCc2ccccc2)c(F)c1F
InChIInChI=1S/C14H9F4NO2/c15-9-8(14(20)21)10(16)12(18)13(11(9)17)19-6-7-4-2-1-3-5-7/h1-5,19H,6H2,(H,20,21)
InChIKeyMVCIOENGTLTDOM-UHFFFAOYSA-N
MW299.22 g/mol
LogP3.55
Rot. Bonds4

About 4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid

4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid (PubChem CID 139501612) has the molecular formula C14H9F4NO2 and a molecular weight of 299.22 g/mol. Its IUPAC name is 4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid
PubChem CID139501612
Molecular FormulaC14H9F4NO2
Molecular Weight299.22 g/mol
Exact Mass299.06
IUPAC Name4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid
SMILESO=C(O)c1c(F)c(F)c(NCc2ccccc2)c(F)c1F
InChIInChI=1S/C14H9F4NO2/c15-9-8(14(20)21)10(16)12(18)13(11(9)17)19-6-7-4-2-1-3-5-7/h1-5,19H,6H2,(H,20,21)
InChIKeyMVCIOENGTLTDOM-UHFFFAOYSA-N
XLogP3.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.22
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2,3,5,6-tetrafluoro-4-(3-morpholin-4-ylprop-1-enyl)aniline
CID 2961470
3-fluoro-2-[(4-methylphenyl)methylamino]benzoic acid
CID 62648664
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
1-[2-(benzylamino)-6-fluorophenyl]ethanone
CID 52521850
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
N-benzyl-4-bromo-2,6-difluoroaniline
CID 65469115
7-(benzylamino)-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 66650297
5-(benzylamino)-6,7-difluoro-4-oxo-1-(2-phenylethyl)quinoline-3-carboxylic acid
CID 141188862
2-fluoro-6-[(3-fluorophenyl)methylamino]benzoic acid
CID 79522747
3-fluoro-2-[(4-methoxyphenyl)methylamino]benzoic acid
CID 62650638
2-[(2,3,4,5,6-pentafluoroanilino)methyl]phenol;hydrochloride
CID 44657879
N-benzyl-2,3-difluoroaniline
CID 21321341

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid?
The IUPAC name of 4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid (CID 139501612) is 4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid is O=C(O)c1c(F)c(F)c(NCc2ccccc2)c(F)c1F.
What is the InChIKey of 4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid?
The InChIKey is MVCIOENGTLTDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4NO2/c15-9-8(14(20)21)10(16)12(18)13(11(9)17)19-6-7-4-2-1-3-5-7/h1-5,19H,6H2,(H,20,21).
What are the key properties of 4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid?
4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid has a molecular weight of 299.22 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2,3,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 139501612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).