N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine

C16H23ClFNS — CID 103040343

IUPACN-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)C1CCCCS1
InChIInChI=1S/C16H23ClFNS/c1-2-8-19-15(16-5-3-4-9-20-16)11-12-6-7-14(18)13(17)10-12/h6-7,10,15-16,19H,2-5,8-9,11H2,1H3
InChIKeySFPHPKJXQWVSBP-UHFFFAOYSA-N
MW315.88 g/mol
LogP4.68
Rot. Bonds6

About N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine

N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine (PubChem CID 103040343) has the molecular formula C16H23ClFNS and a molecular weight of 315.88 g/mol. Its IUPAC name is N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
PubChem CID103040343
Molecular FormulaC16H23ClFNS
Molecular Weight315.88 g/mol
Exact Mass315.12
IUPAC NameN-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Cl)c1)C1CCCCS1
InChIInChI=1S/C16H23ClFNS/c1-2-8-19-15(16-5-3-4-9-20-16)11-12-6-7-14(18)13(17)10-12/h6-7,10,15-16,19H,2-5,8-9,11H2,1H3
InChIKeySFPHPKJXQWVSBP-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.88
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80626635
N-[2-(2,4-dichlorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626945
N-[2-(3-chloro-4-fluorophenyl)-1-cyclohexylethyl]propan-1-amine
CID 103039853
N-[2-(2,5-difluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626944
N-[2-(2,5-dichlorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80626755
N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626607
N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80627216
N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80627450
N-[1-(thian-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 80626191
N-[2-(2,6-dichlorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80627212
N-[2-(3,4-difluorophenyl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 82923269
1-(3-chloro-4-fluorophenyl)-3-cyclopropyl-N-propylbutan-2-amine
CID 103043171

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine (CID 103040343) is N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)c(Cl)c1)C1CCCCS1.
What is the InChIKey of N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine?
The InChIKey is SFPHPKJXQWVSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNS/c1-2-8-19-15(16-5-3-4-9-20-16)11-12-6-7-14(18)13(17)10-12/h6-7,10,15-16,19H,2-5,8-9,11H2,1H3.
What are the key properties of N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine?
N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine has a molecular weight of 315.88 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 103040343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).