N-[(4,5-dimethylthiophen-2-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine

C16H18F3NS — CID 65246588

IUPACN-[(4,5-dimethylthiophen-2-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine
SMILESCc1cc(CNC(CC(F)(F)F)c2ccccc2)sc1C
InChIInChI=1S/C16H18F3NS/c1-11-8-14(21-12(11)2)10-20-15(9-16(17,18)19)13-6-4-3-5-7-13/h3-8,15,20H,9-10H2,1-2H3
InChIKeyJCUHNMHSUNQEMS-UHFFFAOYSA-N
MW313.39 g/mol
LogP5.15
Rot. Bonds5

About N-[(4,5-dimethylthiophen-2-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine

N-[(4,5-dimethylthiophen-2-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine (PubChem CID 65246588) has the molecular formula C16H18F3NS and a molecular weight of 313.39 g/mol. Its IUPAC name is N-[(4,5-dimethylthiophen-2-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dimethylthiophen-2-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine
PubChem CID65246588
Molecular FormulaC16H18F3NS
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC NameN-[(4,5-dimethylthiophen-2-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine
SMILESCc1cc(CNC(CC(F)(F)F)c2ccccc2)sc1C
InChIInChI=1S/C16H18F3NS/c1-11-8-14(21-12(11)2)10-20-15(9-16(17,18)19)13-6-4-3-5-7-13/h3-8,15,20H,9-10H2,1-2H3
InChIKeyJCUHNMHSUNQEMS-UHFFFAOYSA-N
XLogP5.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.39
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-N-[(5-methylfuran-2-yl)methyl]-1-phenylpropan-1-amine
CID 60961509
N-ethyl-3,3,3-trifluoro-1-phenylpropan-1-amine
CID 43489138
3,3,3-trifluoro-N-[(4-methyl-3-pyridinyl)methyl]-1-phenylpropan-1-amine
CID 115900299
N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 65238850
3,3,3-trifluoro-N-(furan-3-ylmethyl)-1-phenylpropan-1-amine
CID 115607292
3,3,3-trifluoro-N-[(5-methylpyrazin-2-yl)methyl]-1-phenylpropan-1-amine
CID 62847357
N-[(4,5-dimethylthiophen-2-yl)methyl]propan-2-amine
CID 59237373
3,3,3-trifluoro-1-phenyl-N-prop-2-ynylpropan-1-amine
CID 43755356
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine
CID 115767647
N-[(4-bromothiophen-2-yl)methyl]-3,3-dimethyl-1-phenylbutan-1-amine
CID 43740502
3,3,3-trifluoro-1-phenyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 55150406
2-amino-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-phenylacetamide
CID 65241218

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine?
The IUPAC name of N-[(4,5-dimethylthiophen-2-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine (CID 65246588) is N-[(4,5-dimethylthiophen-2-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine.
What is the SMILES notation for N-[(4,5-dimethylthiophen-2-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine?
The canonical SMILES for N-[(4,5-dimethylthiophen-2-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine is Cc1cc(CNC(CC(F)(F)F)c2ccccc2)sc1C.
What is the InChIKey of N-[(4,5-dimethylthiophen-2-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine?
The InChIKey is JCUHNMHSUNQEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NS/c1-11-8-14(21-12(11)2)10-20-15(9-16(17,18)19)13-6-4-3-5-7-13/h3-8,15,20H,9-10H2,1-2H3.
What are the key properties of N-[(4,5-dimethylthiophen-2-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine?
N-[(4,5-dimethylthiophen-2-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine has a molecular weight of 313.39 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylthiophen-2-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine is sourced from PubChem (CID 65246588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).