2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride

C10H13Cl2F3N2 — CID 171233845

IUPAC2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride
SMILESCl.Nc1ccc(Cl)cc1[C@@H](N)CCC(F)(F)F
InChIInChI=1S/C10H12ClF3N2.ClH/c11-6-1-2-8(15)7(5-6)9(16)3-4-10(12,13)14;/h1-2,5,9H,3-4,15-16H2;1H/t9-;/m0./s1
InChIKeyHWHBMWMIPXIHGQ-FVGYRXGTSA-N
MW289.13 g/mol
LogP3.69
Rot. Bonds3

About 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride

2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride (PubChem CID 171233845) has the molecular formula C10H13Cl2F3N2 and a molecular weight of 289.13 g/mol. Its IUPAC name is 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride
PubChem CID171233845
Molecular FormulaC10H13Cl2F3N2
Molecular Weight289.13 g/mol
Exact Mass288.04
IUPAC Name2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride
SMILESCl.Nc1ccc(Cl)cc1[C@@H](N)CCC(F)(F)F
InChIInChI=1S/C10H12ClF3N2.ClH/c11-6-1-2-8(15)7(5-6)9(16)3-4-10(12,13)14;/h1-2,5,9H,3-4,15-16H2;1H/t9-;/m0./s1
InChIKeyHWHBMWMIPXIHGQ-FVGYRXGTSA-N
XLogP3.69
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 53.69
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

(3R)-3-amino-3-(2-amino-5-chlorophenyl)propan-1-ol
CID 131144046
2-[(1R)-1-amino-3,3-difluoropropyl]-4-chloroaniline
CID 171313952
2-[(1S)-1-aminopent-4-enyl]-4-chloroaniline
CID 171233858
2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]-4-chloroaniline;hydrochloride
CID 171311959
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile;hydrochloride
CID 171260647
(1S)-1-(2-chloro-3,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171228945
(1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171231678
(1R)-1-(5-chloro-2-fluorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171202089
(1S)-1-(3-chlorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171219105
(3R)-3-amino-3-(2-amino-5-chlorophenyl)propanenitrile
CID 130713953
2-[(1R)-1-aminoethyl]-4-chloroaniline;hydrochloride
CID 171214203
(1S)-4,4,4-trifluoro-1-(2-fluorophenyl)butan-1-amine;hydrochloride
CID 171218619

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride (CID 171233845) is 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride is Cl.Nc1ccc(Cl)cc1[C@@H](N)CCC(F)(F)F.
What is the InChIKey of 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride?
The InChIKey is HWHBMWMIPXIHGQ-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H12ClF3N2.ClH/c11-6-1-2-8(15)7(5-6)9(16)3-4-10(12,13)14;/h1-2,5,9H,3-4,15-16H2;1H/t9-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride?
2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride has a molecular weight of 289.13 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-4,4,4-trifluorobutyl]-4-chloroaniline;hydrochloride is sourced from PubChem (CID 171233845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).