N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine

C15H17ClFNOS — CID 80645045

IUPACN-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)ccc1OC)c1sccc1Cl
InChIInChI=1S/C15H17ClFNOS/c1-3-7-18-14(15-12(16)6-8-20-15)11-9-10(17)4-5-13(11)19-2/h4-6,8-9,14,18H,3,7H2,1-2H3
InChIKeyKCLHVXDCDQHNQL-UHFFFAOYSA-N
MW313.83 g/mol
LogP4.64
Rot. Bonds6

About N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine

N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine (PubChem CID 80645045) has the molecular formula C15H17ClFNOS and a molecular weight of 313.83 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
PubChem CID80645045
Molecular FormulaC15H17ClFNOS
Molecular Weight313.83 g/mol
Exact Mass313.07
IUPAC NameN-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)ccc1OC)c1sccc1Cl
InChIInChI=1S/C15H17ClFNOS/c1-3-7-18-14(15-12(16)6-8-20-15)11-9-10(17)4-5-13(11)19-2/h4-6,8-9,14,18H,3,7H2,1-2H3
InChIKeyKCLHVXDCDQHNQL-UHFFFAOYSA-N
XLogP4.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-ethylthiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 79973511
N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine
CID 105032918
N-[(5-bromo-2-methoxy-4-methylphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80644169
N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 81453511
N-[(2-chloro-5-fluorophenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 105394631
N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 82770851
N-[(3-chlorothiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]propan-1-amine
CID 80528847
N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 80529364
N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 105018339
N-[(3-ethylthiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]ethanamine
CID 79985221
N-[(3-chlorothiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477482
N-[(4-fluorophenyl)-(3-methoxythiophen-2-yl)methyl]propan-1-amine
CID 81127501

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine (CID 80645045) is N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine is CCCNC(c1cc(F)ccc1OC)c1sccc1Cl.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine?
The InChIKey is KCLHVXDCDQHNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNOS/c1-3-7-18-14(15-12(16)6-8-20-15)11-9-10(17)4-5-13(11)19-2/h4-6,8-9,14,18H,3,7H2,1-2H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine?
N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine has a molecular weight of 313.83 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 80645045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).