(3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid

C10H9ClF3NO2 — CID 90150629

IUPAC(3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid
SMILESNc1cc([C@H](CC(=O)O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H9ClF3NO2/c11-7-2-1-5(3-8(7)15)6(4-9(16)17)10(12,13)14/h1-3,6H,4,15H2,(H,16,17)/t6-/m0/s1
InChIKeyVKYYTBJOHKBQGB-LURJTMIESA-N
MW267.63 g/mol
LogP3.04
Rot. Bonds3

About (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid

(3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid (PubChem CID 90150629) has the molecular formula C10H9ClF3NO2 and a molecular weight of 267.63 g/mol. Its IUPAC name is (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name(3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid
PubChem CID90150629
Molecular FormulaC10H9ClF3NO2
Molecular Weight267.63 g/mol
Exact Mass267.03
IUPAC Name(3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid
SMILESNc1cc([C@H](CC(=O)O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H9ClF3NO2/c11-7-2-1-5(3-8(7)15)6(4-9(16)17)10(12,13)14/h1-3,6H,4,15H2,(H,16,17)/t6-/m0/s1
InChIKeyVKYYTBJOHKBQGB-LURJTMIESA-N
XLogP3.04
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.63
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-methoxyphenyl)-4,4,4-trifluorobutanoic acid
CID 65021359
3-(3-amino-4-chlorophenyl)pentanoic acid
CID 67215699
3-(3-amino-4-chlorophenyl)hexanoic acid
CID 67216299
3-(4-bromo-3-methylphenyl)-4,4,4-trifluorobutanoic acid
CID 66479290
(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride
CID 142599841
4,4,4-trifluoro-3-(3-fluoro-4-methoxyphenyl)butanoic acid
CID 65101258
(3S)-3-[3-amino-4-[ethyl(oxan-4-yl)amino]phenyl]-4,4,4-trifluorobutanoic acid
CID 122587345
(2S)-3-(3-amino-4-chlorophenyl)-2-methylpentanoic acid
CID 67215463
(3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 78974752
4-amino-3-(3-chloro-4-methoxyphenyl)-4-methylpentanoic acid
CID 66090246
2-chloro-5-(trifluoromethylsulfinyl)aniline
CID 158266588
N-(3-amino-4-chlorophenyl)-3,3-diphenylpropanamide
CID 28866941

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid (CID 90150629) is (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid is Nc1cc([C@H](CC(=O)O)C(F)(F)F)ccc1Cl.
What is the InChIKey of (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid?
The InChIKey is VKYYTBJOHKBQGB-LURJTMIESA-N. The full InChI is InChI=1S/C10H9ClF3NO2/c11-7-2-1-5(3-8(7)15)6(4-9(16)17)10(12,13)14/h1-3,6H,4,15H2,(H,16,17)/t6-/m0/s1.
What are the key properties of (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid?
(3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid has a molecular weight of 267.63 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-amino-4-chlorophenyl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 90150629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).