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

C16H18ClF2NS — CID 107476619

IUPACN-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)s1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H18ClF2NS/c1-4-5-20-16(15-6-9(2)10(3)21-15)11-7-13(18)14(19)8-12(11)17/h6-8,16,20H,4-5H2,1-3H3
InChIKeyLLYMCZPQEXFEKR-UHFFFAOYSA-N
MW329.84 g/mol
LogP5.39
Rot. Bonds5

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

N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 107476619) has the molecular formula C16H18ClF2NS and a molecular weight of 329.84 g/mol. Its IUPAC name is N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
PubChem CID107476619
Molecular FormulaC16H18ClF2NS
Molecular Weight329.84 g/mol
Exact Mass329.08
IUPAC NameN-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)s1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C16H18ClF2NS/c1-4-5-20-16(15-6-9(2)10(3)21-15)11-7-13(18)14(19)8-12(11)17/h6-8,16,20H,4-5H2,1-3H3
InChIKeyLLYMCZPQEXFEKR-UHFFFAOYSA-N
XLogP5.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.84
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-4-fluoro-5-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 81045516
N-[(2-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 115800915
N-[(2,3-difluoro-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107515366
N-[(4,5-dimethylthiophen-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 115851788
N-[(2-chloro-4,5-dimethylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 115484092
N-[(4,5-dimethylthiophen-2-yl)-(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 79746806
N-[(2-chloro-4,5-difluorophenyl)-(5-methylfuran-2-yl)methyl]propan-1-amine
CID 107476667
N-[(4-bromo-5-methylthiophen-2-yl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 102827862
N-[(3-chlorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 115811211
N-[(2-chloro-4,5-difluorophenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 107476682
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106944791
N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine
CID 102764118

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine (CID 107476619) is N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cc(C)c(C)s1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is LLYMCZPQEXFEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClF2NS/c1-4-5-20-16(15-6-9(2)10(3)21-15)11-7-13(18)14(19)8-12(11)17/h6-8,16,20H,4-5H2,1-3H3.
What are the key properties of N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 329.84 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 107476619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).