[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine

C14H13ClFNS — CID 114859715

IUPAC[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine
SMILESNCc1ccc(SCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C14H13ClFNS/c15-12-4-3-11(14(16)7-12)9-18-13-5-1-10(8-17)2-6-13/h1-7H,8-9,17H2
InChIKeyLWFKQKAHIHAJMQ-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.23
Rot. Bonds4

About [4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine

[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine (PubChem CID 114859715) has the molecular formula C14H13ClFNS and a molecular weight of 281.78 g/mol. Its IUPAC name is [4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine
PubChem CID114859715
Molecular FormulaC14H13ClFNS
Molecular Weight281.78 g/mol
Exact Mass281.04
IUPAC Name[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine
SMILESNCc1ccc(SCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C14H13ClFNS/c15-12-4-3-11(14(16)7-12)9-18-13-5-1-10(8-17)2-6-13/h1-7H,8-9,17H2
InChIKeyLWFKQKAHIHAJMQ-UHFFFAOYSA-N
XLogP4.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(3-chlorophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine
CID 62645603
4-chloro-2-fluoro-1-[(4-fluorophenyl)sulfanylmethyl]benzene
CID 91656407
4-chloro-1-[(3,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzene
CID 91657414
N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 114859726
[4-[(3-chlorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384743
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline
CID 114849718
[4-fluoro-3-(phenylsulfanylmethyl)phenyl]methanamine
CID 43530140
[4-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methanamine
CID 113384694
[4-[(2,5-difluorophenyl)sulfanylmethyl]-3-fluorophenyl]methanamine
CID 43530758
[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]methanol
CID 113371994
4-bromo-1-[(3-chlorophenyl)sulfanylmethyl]-2-fluorobenzene
CID 63458635
2-chloro-4-[(4-chlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 91657109

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine?
The IUPAC name of [4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine (CID 114859715) is [4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine.
What is the SMILES notation for [4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine?
The canonical SMILES for [4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine is NCc1ccc(SCc2ccc(Cl)cc2F)cc1.
What is the InChIKey of [4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine?
The InChIKey is LWFKQKAHIHAJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNS/c15-12-4-3-11(14(16)7-12)9-18-13-5-1-10(8-17)2-6-13/h1-7H,8-9,17H2.
What are the key properties of [4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine?
[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine has a molecular weight of 281.78 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methanamine is sourced from PubChem (CID 114859715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).