1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propyl-3-(trifluoromethyl)butan-2-amine

C12H14ClF6NS — CID 103311839

IUPAC1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propyl-3-(trifluoromethyl)butan-2-amine
SMILESCCCNC(Cc1ccc(Cl)s1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14ClF6NS/c1-2-5-20-8(6-7-3-4-9(13)21-7)10(11(14,15)16)12(17,18)19/h3-4,8,10,20H,2,5-6H2,1H3
InChIKeyRIIOMPNTIKOWQV-UHFFFAOYSA-N
MW353.76 g/mol
LogP5.05
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propyl-3-(trifluoromethyl)butan-2-amine

1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propyl-3-(trifluoromethyl)butan-2-amine (PubChem CID 103311839) has the molecular formula C12H14ClF6NS and a molecular weight of 353.76 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propyl-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propyl-3-(trifluoromethyl)butan-2-amine
PubChem CID103311839
Molecular FormulaC12H14ClF6NS
Molecular Weight353.76 g/mol
Exact Mass353.04
IUPAC Name1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propyl-3-(trifluoromethyl)butan-2-amine
SMILESCCCNC(Cc1ccc(Cl)s1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H14ClF6NS/c1-2-5-20-8(6-7-3-4-9(13)21-7)10(11(14,15)16)12(17,18)19/h3-4,8,10,20H,2,5-6H2,1H3
InChIKeyRIIOMPNTIKOWQV-UHFFFAOYSA-N
XLogP5.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.76
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chlorothiophen-2-yl)-2-methyl-N-propylpentan-3-amine
CID 63560615
1-(5-chlorothiophen-2-yl)-3-ethoxy-4,4-dimethyl-N-propylpentan-2-amine
CID 116725952
3-(5-chlorothiophen-2-yl)-N-ethyl-1,1,1-trifluoropropan-2-amine
CID 115841552
1-(5-chlorothiophen-2-yl)-3-N,3-N,3-trimethyl-2-N-propylbutane-2,3-diamine
CID 79053736
1-(5-chlorothiophen-2-yl)-N-propyl-3-(2,2,3,3-tetrafluoropropoxy)propan-2-amine
CID 103475919
1-(5-chlorothiophen-2-yl)-4-methyl-N-propylhexan-2-amine
CID 115841697
N-[2-(5-chlorothiophen-2-yl)-1-(4-methylphenyl)ethyl]propan-1-amine
CID 63412241
1-(5-chlorothiophen-2-yl)-N-propylundecan-2-amine
CID 115841634
4,4,4-trifluoro-N-propyl-1-(1,3-thiazol-2-yl)-3-(trifluoromethyl)butan-2-amine
CID 103312166
1-(5-chlorothiophen-2-yl)-3-(4-methylphenyl)-N-propylpropan-2-amine
CID 63416020
N-[1-(4-bromophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 63411936
N-[1-(4-chloro-2,5-difluorophenyl)-2-(5-chlorothiophen-2-yl)ethyl]propan-1-amine
CID 115841882

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propyl-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propyl-3-(trifluoromethyl)butan-2-amine (CID 103311839) is 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propyl-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propyl-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propyl-3-(trifluoromethyl)butan-2-amine is CCCNC(Cc1ccc(Cl)s1)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propyl-3-(trifluoromethyl)butan-2-amine?
The InChIKey is RIIOMPNTIKOWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF6NS/c1-2-5-20-8(6-7-3-4-9(13)21-7)10(11(14,15)16)12(17,18)19/h3-4,8,10,20H,2,5-6H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propyl-3-(trifluoromethyl)butan-2-amine?
1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propyl-3-(trifluoromethyl)butan-2-amine has a molecular weight of 353.76 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-4,4,4-trifluoro-N-propyl-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103311839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).