(1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride

C10H12Cl2F3N — CID 171231678

IUPAC(1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C10H11ClF3N.ClH/c11-8-4-2-1-3-7(8)9(15)5-6-10(12,13)14;/h1-4,9H,5-6,15H2;1H/t9-;/m0./s1
InChIKeyDUZPGBMRLHWHIM-FVGYRXGTSA-N
MW274.11 g/mol
LogP4.10
Rot. Bonds3

About (1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride

(1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride (PubChem CID 171231678) has the molecular formula C10H12Cl2F3N and a molecular weight of 274.11 g/mol. Its IUPAC name is (1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
PubChem CID171231678
Molecular FormulaC10H12Cl2F3N
Molecular Weight274.11 g/mol
Exact Mass273.03
IUPAC Name(1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCC(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C10H11ClF3N.ClH/c11-8-4-2-1-3-7(8)9(15)5-6-10(12,13)14;/h1-4,9H,5-6,15H2;1H/t9-;/m0./s1
InChIKeyDUZPGBMRLHWHIM-FVGYRXGTSA-N
XLogP4.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-(2,3-dichlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171224120
(1S)-1-(3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-amine
CID 171228901
2-[(1R)-1-amino-4,4,4-trifluorobutyl]-6-chlorophenol
CID 171204748
(1S)-4,4,4-trifluoro-1-(2-fluorophenyl)butan-1-amine;hydrochloride
CID 171218619
(1S)-4,4,4-trifluoro-1-[2-(trifluoromethoxy)phenyl]butan-1-amine;hydrochloride
CID 171229687
(1S)-1-(2-chlorophenyl)butan-1-amine
CID 55278025
1-(3-chloro-4-pyridinyl)-4,4,4-trifluorobutan-1-amine
CID 112631132
(1R)-1-(2,3-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171204140
(1R)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171200452
(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butan-1-amine
CID 171219989
(1S)-1-(2-ethoxyphenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171221760
4-[(1R)-1-amino-4,4,4-trifluorobutyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171212633

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride (CID 171231678) is (1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride is Cl.N[C@@H](CCC(F)(F)F)c1ccccc1Cl.
What is the InChIKey of (1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
The InChIKey is DUZPGBMRLHWHIM-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H11ClF3N.ClH/c11-8-4-2-1-3-7(8)9(15)5-6-10(12,13)14;/h1-4,9H,5-6,15H2;1H/t9-;/m0./s1.
What are the key properties of (1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride?
(1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride has a molecular weight of 274.11 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chlorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride is sourced from PubChem (CID 171231678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).