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

C14H15ClFNS — CID 62537761

IUPAC1-(3-chloro-4-fluorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]methanamine
SMILESCc1cc(CNCc2ccc(F)c(Cl)c2)c(C)s1
InChIInChI=1S/C14H15ClFNS/c1-9-5-12(10(2)18-9)8-17-7-11-3-4-14(16)13(15)6-11/h3-6,17H,7-8H2,1-2H3
InChIKeyZGBKTJLGOSSRJK-UHFFFAOYSA-N
MW283.80 g/mol
LogP4.45
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]methanamine (PubChem CID 62537761) has the molecular formula C14H15ClFNS and a molecular weight of 283.80 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]methanamine
PubChem CID62537761
Molecular FormulaC14H15ClFNS
Molecular Weight283.80 g/mol
Exact Mass283.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]methanamine
SMILESCc1cc(CNCc2ccc(F)c(Cl)c2)c(C)s1
InChIInChI=1S/C14H15ClFNS/c1-9-5-12(10(2)18-9)8-17-7-11-3-4-14(16)13(15)6-11/h3-6,17H,7-8H2,1-2H3
InChIKeyZGBKTJLGOSSRJK-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline
CID 54977814
N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 62538091
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 55244423
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
2-(2,4-dichlorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 63422918
1-(3-chloro-4-fluorophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]methanamine
CID 79578574
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 60615931
2,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline
CID 55198626
1-(3-chloro-4-fluorophenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 60615965
1-(3-chloro-4-fluorophenyl)-N-[(2,4-dimethoxyphenyl)methyl]methanamine
CID 62537275
N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane
CID 144872416

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]methanamine?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]methanamine (CID 62537761) is 1-(3-chloro-4-fluorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]methanamine?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]methanamine is Cc1cc(CNCc2ccc(F)c(Cl)c2)c(C)s1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]methanamine?
The InChIKey is ZGBKTJLGOSSRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNS/c1-9-5-12(10(2)18-9)8-17-7-11-3-4-14(16)13(15)6-11/h3-6,17H,7-8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]methanamine?
1-(3-chloro-4-fluorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]methanamine has a molecular weight of 283.80 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]methanamine is sourced from PubChem (CID 62537761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).