4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid

C18H19F2NO2 — CID 122036055

IUPAC4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid
SMILESCC(CCc1ccc(F)cc1F)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H19F2NO2/c1-12(2-5-14-8-9-16(19)10-17(14)20)21-11-13-3-6-15(7-4-13)18(22)23/h3-4,6-10,12,21H,2,5,11H2,1H3,(H,22,23)
InChIKeyNFXOVXSCJWPKCH-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.77
Rot. Bonds7

About 4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid

4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid (PubChem CID 122036055) has the molecular formula C18H19F2NO2 and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid
PubChem CID122036055
Molecular FormulaC18H19F2NO2
Molecular Weight319.35 g/mol
Exact Mass319.14
IUPAC Name4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid
SMILESCC(CCc1ccc(F)cc1F)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H19F2NO2/c1-12(2-5-14-8-9-16(19)10-17(14)20)21-11-13-3-6-15(7-4-13)18(22)23/h3-4,6-10,12,21H,2,5,11H2,1H3,(H,22,23)
InChIKeyNFXOVXSCJWPKCH-UHFFFAOYSA-N
XLogP3.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(2,4-difluorophenyl)butan-2-ylamino]butanoic acid
CID 122035922
4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid
CID 122036120
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
N-benzyl-4-(4-fluorophenyl)butan-2-amine
CID 21331650
4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
CID 64605268
5-[3-[(2,4-difluorophenyl)methylamino]butyl]pyridine-3-carboxamide
CID 173160059
(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid
CID 69228997
1-(4-ethylphenyl)-2-[(4-fluorophenyl)methylamino]propan-1-one
CID 82100239
N-[(2,4-difluorophenyl)methyl]pentan-2-amine
CID 43177713
3-fluoro-4-[2-[4-(4-fluorophenyl)butan-2-ylamino]ethyl]phenol
CID 57026283
(2S)-2-[4-(2,4-difluorophenyl)butan-2-ylamino]hexanoic acid
CID 122044654
N-[(2,4-difluorophenyl)methyl]butan-2-amine
CID 43177291

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid (CID 122036055) is 4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid is CC(CCc1ccc(F)cc1F)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid?
The InChIKey is NFXOVXSCJWPKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO2/c1-12(2-5-14-8-9-16(19)10-17(14)20)21-11-13-3-6-15(7-4-13)18(22)23/h3-4,6-10,12,21H,2,5,11H2,1H3,(H,22,23).
What are the key properties of 4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid?
4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid has a molecular weight of 319.35 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,4-difluorophenyl)butan-2-ylamino]methyl]benzoic acid is sourced from PubChem (CID 122036055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).