(1S)-4,4,4-trifluoro-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride

C9H13ClF3NS — CID 171222723

IUPAC(1S)-4,4,4-trifluoro-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride
SMILESCc1ccsc1[C@@H](N)CCC(F)(F)F.Cl
InChIInChI=1S/C9H12F3NS.ClH/c1-6-3-5-14-8(6)7(13)2-4-9(10,11)12;/h3,5,7H,2,4,13H2,1H3;1H/t7-;/m0./s1
InChIKeyNRCLSAKBPGLYBP-FJXQXJEOSA-N
MW259.72 g/mol
LogP3.82
Rot. Bonds3

About (1S)-4,4,4-trifluoro-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride

(1S)-4,4,4-trifluoro-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride (PubChem CID 171222723) has the molecular formula C9H13ClF3NS and a molecular weight of 259.72 g/mol. Its IUPAC name is (1S)-4,4,4-trifluoro-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-4,4,4-trifluoro-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride
PubChem CID171222723
Molecular FormulaC9H13ClF3NS
Molecular Weight259.72 g/mol
Exact Mass259.04
IUPAC Name(1S)-4,4,4-trifluoro-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride
SMILESCc1ccsc1[C@@H](N)CCC(F)(F)F.Cl
InChIInChI=1S/C9H12F3NS.ClH/c1-6-3-5-14-8(6)7(13)2-4-9(10,11)12;/h3,5,7H,2,4,13H2,1H3;1H/t7-;/m0./s1
InChIKeyNRCLSAKBPGLYBP-FJXQXJEOSA-N
XLogP3.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.72
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-3,3,3-trifluoro-1-(3-methylthiophen-2-yl)propan-1-amine
CID 103693064
1-(3-chlorothiophen-2-yl)-4,4,4-trifluorobutan-1-amine
CID 80530078
4,4,4-trifluoro-1-(3-methoxythiophen-2-yl)butan-1-amine
CID 104992725
(1S)-4-methyl-1-(3-methylthiophen-2-yl)pentan-1-amine;hydrochloride
CID 171222736
(1R)-1-(3-methylthiophen-2-yl)pentan-1-amine
CID 55276293
1-(3-methylthiophen-2-yl)hexan-1-amine;hydrochloride
CID 86262849
(1S)-1-(3-methylthiophen-2-yl)pentane-1,5-diamine
CID 171222710
(1R)-3,3-difluoro-1-(3-methylthiophen-2-yl)propan-1-amine
CID 171313604
(3S)-3-amino-3-(3-methylthiophen-2-yl)propanenitrile;hydrochloride
CID 171259927
(1R)-1-(3-methylthiophen-2-yl)but-3-en-1-amine;hydrochloride
CID 171203150
1-(3-methylthiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 79988045
N'-methyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
CID 116932549

Frequently Asked Questions

What is the IUPAC name of (1S)-4,4,4-trifluoro-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride?
The IUPAC name of (1S)-4,4,4-trifluoro-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride (CID 171222723) is (1S)-4,4,4-trifluoro-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-4,4,4-trifluoro-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride?
The canonical SMILES for (1S)-4,4,4-trifluoro-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride is Cc1ccsc1[C@@H](N)CCC(F)(F)F.Cl.
What is the InChIKey of (1S)-4,4,4-trifluoro-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride?
The InChIKey is NRCLSAKBPGLYBP-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H12F3NS.ClH/c1-6-3-5-14-8(6)7(13)2-4-9(10,11)12;/h3,5,7H,2,4,13H2,1H3;1H/t7-;/m0./s1.
What are the key properties of (1S)-4,4,4-trifluoro-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride?
(1S)-4,4,4-trifluoro-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride has a molecular weight of 259.72 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4,4,4-trifluoro-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride is sourced from PubChem (CID 171222723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).