4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid

C12H15F2NO2 — CID 117359454

IUPAC4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1cccc(CC(F)F)c1
InChIInChI=1S/C12H15F2NO2/c13-11(14)7-8-2-1-3-9(6-8)10(15)4-5-12(16)17/h1-3,6,10-11H,4-5,7,15H2,(H,16,17)
InChIKeyFKGZOPZGWDVOPZ-UHFFFAOYSA-N
MW243.25 g/mol
LogP2.36
Rot. Bonds6

About 4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid

4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid (PubChem CID 117359454) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid
PubChem CID117359454
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1cccc(CC(F)F)c1
InChIInChI=1S/C12H15F2NO2/c13-11(14)7-8-2-1-3-9(6-8)10(15)4-5-12(16)17/h1-3,6,10-11H,4-5,7,15H2,(H,16,17)
InChIKeyFKGZOPZGWDVOPZ-UHFFFAOYSA-N
XLogP2.36
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-4-[3-(fluoromethyl)phenyl]butanoic acid
CID 117301395
4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359457
4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid
CID 117323405
4-amino-4-(3-aminophenyl)butanoic acid
CID 55296717
4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid
CID 117407129
2-[3-(2,2-difluoroethyl)phenyl]propanoic acid
CID 84680241
3-[3-[(1R)-1,2-diaminoethyl]phenyl]propanoic acid
CID 66516947
4-amino-4-(3-cyclopentylphenyl)butanoic acid
CID 117371345
1-[3-(2-methylpropyl)phenyl]-3-phenylpropan-1-amine
CID 116544087
(4R)-4-amino-5-(3-aminophenyl)pentanoic acid
CID 66644797
1-(2,2-difluoroethyl)-3-propan-2-ylbenzene
CID 177118676
2-[3-[(1S)-1-aminopropyl]phenyl]acetic acid
CID 55297522

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid (CID 117359454) is 4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid is NC(CCC(=O)O)c1cccc(CC(F)F)c1.
What is the InChIKey of 4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid?
The InChIKey is FKGZOPZGWDVOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c13-11(14)7-8-2-1-3-9(6-8)10(15)4-5-12(16)17/h1-3,6,10-11H,4-5,7,15H2,(H,16,17).
What are the key properties of 4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid?
4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid has a molecular weight of 243.25 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid is sourced from PubChem (CID 117359454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).