2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid

C15H13F2NO2 — CID 60992267

IUPAC2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid
SMILESO=C(O)C(NCc1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H13F2NO2/c16-12-7-6-11(8-13(12)17)14(15(19)20)18-9-10-4-2-1-3-5-10/h1-8,14,18H,9H2,(H,19,20)
InChIKeyXCRXXWSNIVLBMM-UHFFFAOYSA-N
MW277.27 g/mol
LogP2.88
Rot. Bonds5

About 2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid

2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid (PubChem CID 60992267) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is 2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid.

Molecular Properties

Compound Name2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid
PubChem CID60992267
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid
SMILESO=C(O)C(NCc1ccccc1)c1ccc(F)c(F)c1
InChIInChI=1S/C15H13F2NO2/c16-12-7-6-11(8-13(12)17)14(15(19)20)18-9-10-4-2-1-3-5-10/h1-8,14,18H,9H2,(H,19,20)
InChIKeyXCRXXWSNIVLBMM-UHFFFAOYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(carboxymethylamino)-2-(3,4-difluorophenyl)acetic acid
CID 84746691
2-(benzylamino)-2-(3-chloro-4-methylphenyl)acetic acid
CID 106817664
(2S)-2-(benzylamino)-2-(2-fluorophenyl)acetic acid
CID 26985403
4-[(benzylamino)-carboxymethyl]benzoic acid
CID 10085320
(2R)-2-(benzylamino)-2-(4-methylphenyl)acetic acid
CID 10587129
2-(benzylamino)-2-(4-bromo-3-fluorophenyl)acetamide
CID 81436090
2-(butylamino)-2-(3,4-difluorophenyl)acetic acid
CID 84746692
2-[(3,5-difluoro-4-hydroxyphenyl)methylamino]-2-phenylacetic acid
CID 79883687
2-(benzylamino)-2-(4-cyclopropylphenyl)acetic acid
CID 79972990
(2R)-2-(benzylamino)-2-(4-methoxyphenyl)acetic acid
CID 10612160
2-(benzylamino)-2-(2-chloro-6-fluorophenyl)acetic acid
CID 60991180
(2S)-2-[[4-(aminomethyl)phenyl]methylamino]-2-phenylacetic acid
CID 68782379

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid?
The IUPAC name of 2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid (CID 60992267) is 2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid.
What is the SMILES notation for 2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid?
The canonical SMILES for 2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid is O=C(O)C(NCc1ccccc1)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid?
The InChIKey is XCRXXWSNIVLBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2/c16-12-7-6-11(8-13(12)17)14(15(19)20)18-9-10-4-2-1-3-5-10/h1-8,14,18H,9H2,(H,19,20).
What are the key properties of 2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid?
2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid has a molecular weight of 277.27 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-2-(3,4-difluorophenyl)acetic acid is sourced from PubChem (CID 60992267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).