2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid

C10H8F5NO2 — CID 82925210

IUPAC2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid
SMILESNC(Cc1ccc(F)c(F)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H8F5NO2/c11-6-2-1-5(3-7(6)12)4-9(16,8(17)18)10(13,14)15/h1-3H,4,16H2,(H,17,18)
InChIKeyDEGFSUCEMXQLRR-UHFFFAOYSA-N
MW269.17 g/mol
LogP1.85
Rot. Bonds3

About 2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid

2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 82925210) has the molecular formula C10H8F5NO2 and a molecular weight of 269.17 g/mol. Its IUPAC name is 2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID82925210
Molecular FormulaC10H8F5NO2
Molecular Weight269.17 g/mol
Exact Mass269.05
IUPAC Name2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid
SMILESNC(Cc1ccc(F)c(F)c1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H8F5NO2/c11-6-2-1-5(3-7(6)12)4-9(16,8(17)18)10(13,14)15/h1-3H,4,16H2,(H,17,18)
InChIKeyDEGFSUCEMXQLRR-UHFFFAOYSA-N
XLogP1.85
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-2-[(5-chloro-2-fluorophenyl)methyl]-3,3,3-trifluoropropanoic acid
CID 103050181
2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
CID 82919875
3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899920
4-(3,4-difluorophenyl)-2,2-difluorobutanoic acid
CID 116839749
(2R)-2-amino-2-fluoro-3-(3-fluoro-4-hydroxyphenyl)propanoic acid
CID 67425515
2-amino-3-(3-(18F)fluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 176816292
(2R)-2-amino-2-benzyl-3,3,3-trifluoropropanamide
CID 135070263
1-(3,4-difluorophenyl)-2-phenylpropan-2-amine
CID 82919895
4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
CID 65298322
2-benzyl-1-(3,4-difluorophenyl)butan-2-amine
CID 82920189
1-(3,4-difluorophenyl)-2-N',2-N'-dimethylpropane-2,2-diamine
CID 84752735
2-amino-N-[1-(3,4-difluorophenyl)-2-methylpropan-2-yl]propanamide
CID 118878544

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid (CID 82925210) is 2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid is NC(Cc1ccc(F)c(F)c1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is DEGFSUCEMXQLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5NO2/c11-6-2-1-5(3-7(6)12)4-9(16,8(17)18)10(13,14)15/h1-3H,4,16H2,(H,17,18).
What are the key properties of 2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid?
2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 269.17 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 82925210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).