N-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine

C16H19ClFNS — CID 102622832

IUPACN-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)ccc1Cl)c1sccc1C
InChIInChI=1S/C16H19ClFNS/c1-3-7-19-15(16-11(2)6-8-20-16)10-12-9-13(18)4-5-14(12)17/h4-6,8-9,15,19H,3,7,10H2,1-2H3
InChIKeyYYOJDRNMDDCJLL-UHFFFAOYSA-N
MW311.85 g/mol
LogP5.13
Rot. Bonds6

About N-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine

N-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine (PubChem CID 102622832) has the molecular formula C16H19ClFNS and a molecular weight of 311.85 g/mol. Its IUPAC name is N-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine
PubChem CID102622832
Molecular FormulaC16H19ClFNS
Molecular Weight311.85 g/mol
Exact Mass311.09
IUPAC NameN-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1cc(F)ccc1Cl)c1sccc1C
InChIInChI=1S/C16H19ClFNS/c1-3-7-19-15(16-11(2)6-8-20-16)10-12-9-13(18)4-5-14(12)17/h4-6,8-9,15,19H,3,7,10H2,1-2H3
InChIKeyYYOJDRNMDDCJLL-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.85
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-chlorothiophen-2-yl)-2-(2,4-difluorophenyl)ethyl]propan-1-amine
CID 80529432
N-[2-(2-chloro-5-fluorophenyl)-1-(2-methylphenyl)ethyl]propan-1-amine
CID 102618617
N-[2-(2-chloro-5-fluorophenyl)-1-(5-iodothiophen-3-yl)ethyl]propan-1-amine
CID 102622498
N-[1-(4-bromophenyl)-2-(2-chloro-5-fluorophenyl)ethyl]propan-1-amine
CID 102618475
N-[2-(2-chloro-5-fluorophenyl)-1-(furan-2-yl)ethyl]propan-1-amine
CID 102618825
N-[2-(2,4-difluorophenyl)-1-(3-methoxythiophen-2-yl)ethyl]propan-1-amine
CID 81122712
N-[1-(2-chloro-5-fluorophenyl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 105394824
N-[(2-chloro-5-fluorophenyl)-(3-methylthiophen-2-yl)methyl]ethanamine
CID 105396828
N-[1-(3-methylthiophen-2-yl)-2-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 115844177
N-[2-(2-chloro-4-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105133333
N-[2-(2-chloro-5-fluorophenyl)-1-(3-fluoro-4-pyridinyl)ethyl]propan-1-amine
CID 102619227
N-[1-(3-bromothiophen-2-yl)-2-(5-chloro-2-fluorophenyl)ethyl]propan-1-amine
CID 103052896

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine (CID 102622832) is N-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1cc(F)ccc1Cl)c1sccc1C.
What is the InChIKey of N-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is YYOJDRNMDDCJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNS/c1-3-7-19-15(16-11(2)6-8-20-16)10-12-9-13(18)4-5-14(12)17/h4-6,8-9,15,19H,3,7,10H2,1-2H3.
What are the key properties of N-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine?
N-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 311.85 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-5-fluorophenyl)-1-(3-methylthiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 102622832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).