N-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine

C16H19ClFNS — CID 43496871

IUPACN-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)cc1F)c1cc(C)sc1C
InChIInChI=1S/C16H19ClFNS/c1-4-7-19-16(14-8-10(2)20-11(14)3)13-6-5-12(17)9-15(13)18/h5-6,8-9,16,19H,4,7H2,1-3H3
InChIKeyWXEMGZDVYBZAHR-UHFFFAOYSA-N
MW311.85 g/mol
LogP5.25
Rot. Bonds5

About N-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine

N-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine (PubChem CID 43496871) has the molecular formula C16H19ClFNS and a molecular weight of 311.85 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
PubChem CID43496871
Molecular FormulaC16H19ClFNS
Molecular Weight311.85 g/mol
Exact Mass311.09
IUPAC NameN-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)cc1F)c1cc(C)sc1C
InChIInChI=1S/C16H19ClFNS/c1-4-7-19-16(14-8-10(2)20-11(14)3)13-6-5-12(17)9-15(13)18/h5-6,8-9,16,19H,4,7H2,1-3H3
InChIKeyWXEMGZDVYBZAHR-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.85
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-chloro-2-fluorophenyl)-(5-chloro-2-methylphenyl)methyl]propan-1-amine
CID 105022481
N-[(4-chloro-2-fluorophenyl)-(2,6-dimethyl-3-pyridinyl)methyl]propan-1-amine
CID 105173619
N-[(4-chloro-2-fluorophenyl)-(4-ethyl-5-methyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 114859194
N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
CID 107950442
N-[(4-chloro-2-fluorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494667
N-[(4-chloro-2-fluorophenyl)-thiophen-2-ylmethyl]propan-1-amine
CID 43495934
N-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
CID 107950445
N-[(4-chloro-2-fluorophenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 114859188
N-[(2,5-dichlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 43491967
N-[1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]propan-1-amine
CID 103759856
N-[(4-chloro-2-fluorophenyl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine
CID 105173716
N-[(3-bromo-4-methylphenyl)-(4-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 105022696

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine (CID 43496871) is N-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)cc1F)c1cc(C)sc1C.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine?
The InChIKey is WXEMGZDVYBZAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNS/c1-4-7-19-16(14-8-10(2)20-11(14)3)13-6-5-12(17)9-15(13)18/h5-6,8-9,16,19H,4,7H2,1-3H3.
What are the key properties of N-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine?
N-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine has a molecular weight of 311.85 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 43496871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).