N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine

C14H14Cl2FNS — CID 81453511

IUPACN-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(F)c1Cl)c1sccc1Cl
InChIInChI=1S/C14H14Cl2FNS/c1-2-7-18-13(14-10(15)6-8-19-14)9-4-3-5-11(17)12(9)16/h3-6,8,13,18H,2,7H2,1H3
InChIKeyHCTVWRBPFRHXCX-UHFFFAOYSA-N
MW318.24 g/mol
LogP5.28
Rot. Bonds5

About N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine

N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine (PubChem CID 81453511) has the molecular formula C14H14Cl2FNS and a molecular weight of 318.24 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
PubChem CID81453511
Molecular FormulaC14H14Cl2FNS
Molecular Weight318.24 g/mol
Exact Mass317.02
IUPAC NameN-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(F)c1Cl)c1sccc1Cl
InChIInChI=1S/C14H14Cl2FNS/c1-2-7-18-13(14-10(15)6-8-19-14)9-4-3-5-11(17)12(9)16/h3-6,8,13,18H,2,7H2,1H3
InChIKeyHCTVWRBPFRHXCX-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.24
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chlorothiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477482
N-[(2-chloro-3-fluorophenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102841296
N-[(2-bromophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80529530
N-[(2-chloro-3-fluorophenyl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 115851234
N-[(3-chlorothiophen-2-yl)-[2-(difluoromethoxy)phenyl]methyl]propan-1-amine
CID 80528847
N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 80645045
N-[(3-chlorothiophen-2-yl)-(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 105018339
N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 80529364
N-[(3-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80529572
N-[(2-chloro-3-fluorophenyl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 81453210
N-[(2-chloro-3-fluorophenyl)-(furan-2-yl)methyl]propan-1-amine
CID 81454359
N-[(3-chlorothiophen-2-yl)-quinoxalin-5-ylmethyl]propan-1-amine
CID 107361665

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine (CID 81453511) is N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cccc(F)c1Cl)c1sccc1Cl.
What is the InChIKey of N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is HCTVWRBPFRHXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2FNS/c1-2-7-18-13(14-10(15)6-8-19-14)9-4-3-5-11(17)12(9)16/h3-6,8,13,18H,2,7H2,1H3.
What are the key properties of N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine?
N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 318.24 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 81453511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).