N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine

C16H19ClFNS — CID 102764221

IUPACN-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(Cl)s1)c1ccc(F)cc1C
InChIInChI=1S/C16H19ClFNS/c1-4-7-19-15(14-9-11(3)16(17)20-14)13-6-5-12(18)8-10(13)2/h5-6,8-9,15,19H,4,7H2,1-3H3
InChIKeyFOVDKQGQAABZAK-UHFFFAOYSA-N
MW311.85 g/mol
LogP5.25
Rot. Bonds5

About N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine

N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine (PubChem CID 102764221) has the molecular formula C16H19ClFNS and a molecular weight of 311.85 g/mol. Its IUPAC name is N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
PubChem CID102764221
Molecular FormulaC16H19ClFNS
Molecular Weight311.85 g/mol
Exact Mass311.09
IUPAC NameN-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(Cl)s1)c1ccc(F)cc1C
InChIInChI=1S/C16H19ClFNS/c1-4-7-19-15(14-9-11(3)16(17)20-14)13-6-5-12(18)8-10(13)2/h5-6,8-9,15,19H,4,7H2,1-3H3
InChIKeyFOVDKQGQAABZAK-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-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine
CID 102764118
N-[(2-chloro-4-fluorophenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63419671
N-[(4-bromo-5-chlorothiophen-2-yl)-(2-bromo-4-fluorophenyl)methyl]propan-1-amine
CID 102828790
N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 115851788
N-[(2-chloro-4-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106857492
N-[(2,5-dichlorophenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 81268303
N-[(5-chloro-4-methylthiophen-2-yl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 102764082
(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methanamine
CID 102763507
N-[(5-chloro-4-methylthiophen-2-yl)-(2-fluoro-6-methoxyphenyl)methyl]propan-1-amine
CID 102764094
N-[(3-fluoro-5-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 81273573
N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107515366
N-[(5-chloro-4-methylthiophen-2-yl)-(3-methylphenyl)methyl]propan-1-amine
CID 102764197

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine (CID 102764221) is N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine is CCCNC(c1cc(C)c(Cl)s1)c1ccc(F)cc1C.
What is the InChIKey of N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine?
The InChIKey is FOVDKQGQAABZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNS/c1-4-7-19-15(14-9-11(3)16(17)20-14)13-6-5-12(18)8-10(13)2/h5-6,8-9,15,19H,4,7H2,1-3H3.
What are the key properties of N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine?
N-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)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-[(5-chloro-4-methylthiophen-2-yl)-(4-fluoro-2-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 102764221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).