(1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride

C11H15ClF3N — CID 171225399

IUPAC(1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride
SMILESCC(C)C[C@H](N)c1cc(F)c(F)c(F)c1.Cl
InChIInChI=1S/C11H14F3N.ClH/c1-6(2)3-10(15)7-4-8(12)11(14)9(13)5-7;/h4-6,10H,3,15H2,1-2H3;1H/t10-;/m0./s1
InChIKeyOGGCPGMFPKFJKK-PPHPATTJSA-N
MW253.70 g/mol
LogP3.57
Rot. Bonds3

About (1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride

(1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride (PubChem CID 171225399) has the molecular formula C11H15ClF3N and a molecular weight of 253.70 g/mol. Its IUPAC name is (1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride
PubChem CID171225399
Molecular FormulaC11H15ClF3N
Molecular Weight253.70 g/mol
Exact Mass253.08
IUPAC Name(1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride
SMILESCC(C)C[C@H](N)c1cc(F)c(F)c(F)c1.Cl
InChIInChI=1S/C11H14F3N.ClH/c1-6(2)3-10(15)7-4-8(12)11(14)9(13)5-7;/h4-6,10H,3,15H2,1-2H3;1H/t10-;/m0./s1
InChIKeyOGGCPGMFPKFJKK-PPHPATTJSA-N
XLogP3.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.70
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1S)-4-methyl-1-(3,4,5-trifluorophenyl)pentan-1-amine
CID 171225417
(1S)-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 55255857
1-(3,4,5-trifluorophenyl)ethane-1,2-diamine;dihydrochloride
CID 71758657
(1R)-2-fluoro-1-(3,4,5-trifluorophenyl)ethanamine
CID 124707183
(2R)-2-amino-2-(3,4,5-trifluorophenyl)ethanol;hydrochloride
CID 171225420
(1S)-1-(3,4,5-trifluorophenyl)butane-1,4-diamine;hydrochloride
CID 171225390
(1R)-1-(3,4,5-trifluorophenyl)hexan-1-amine;hydrochloride
CID 171205823
(1S)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171218667
(1R)-1-(3-fluorophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171199148
(1R)-1-(3,5-dichlorophenyl)-3-methylbutan-1-amine
CID 130902077
(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbutan-1-amine;hydrochloride
CID 171202601
4-[(1S)-1-amino-3-methylbutyl]-2,6-dimethylphenol;hydrochloride
CID 171224632

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride?
The IUPAC name of (1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride (CID 171225399) is (1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride is CC(C)C[C@H](N)c1cc(F)c(F)c(F)c1.Cl.
What is the InChIKey of (1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride?
The InChIKey is OGGCPGMFPKFJKK-PPHPATTJSA-N. The full InChI is InChI=1S/C11H14F3N.ClH/c1-6(2)3-10(15)7-4-8(12)11(14)9(13)5-7;/h4-6,10H,3,15H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of (1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride?
(1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride has a molecular weight of 253.70 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-(3,4,5-trifluorophenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171225399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).