N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline

C14H11ClF3NS — CID 81146194

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline
SMILESFc1ccc(CNc2ccc(SC(F)F)cc2)cc1Cl
InChIInChI=1S/C14H11ClF3NS/c15-12-7-9(1-6-13(12)16)8-19-10-2-4-11(5-3-10)20-14(17)18/h1-7,14,19H,8H2
InChIKeyIDTVAAVKNISWFD-UHFFFAOYSA-N
MW317.76 g/mol
LogP5.41
Rot. Bonds5

About N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline

N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline (PubChem CID 81146194) has the molecular formula C14H11ClF3NS and a molecular weight of 317.76 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline
PubChem CID81146194
Molecular FormulaC14H11ClF3NS
Molecular Weight317.76 g/mol
Exact Mass317.03
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline
SMILESFc1ccc(CNc2ccc(SC(F)F)cc2)cc1Cl
InChIInChI=1S/C14H11ClF3NS/c15-12-7-9(1-6-13(12)16)8-19-10-2-4-11(5-3-10)20-14(17)18/h1-7,14,19H,8H2
InChIKeyIDTVAAVKNISWFD-UHFFFAOYSA-N
XLogP5.41
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.76
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 81143930
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfonyl)aniline
CID 133282763
4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62531732
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106
4-(difluoromethylsulfanyl)-N-(thiophen-3-ylmethyl)aniline
CID 43673080
4-(difluoromethylsulfanyl)-N-[(4-ethoxyphenyl)methyl]aniline
CID 43229242
N-[(3-chloro-4-fluorophenyl)methyl]-3-iodo-4-methylaniline
CID 81144509
N-[(3-chloro-4-fluorophenyl)methyl]-3-(difluoromethoxy)aniline
CID 81145113
N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline
CID 114076365
5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 81143259
2,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 81145127

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline (CID 81146194) is N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline is Fc1ccc(CNc2ccc(SC(F)F)cc2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline?
The InChIKey is IDTVAAVKNISWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3NS/c15-12-7-9(1-6-13(12)16)8-19-10-2-4-11(5-3-10)20-14(17)18/h1-7,14,19H,8H2.
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline?
N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline has a molecular weight of 317.76 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline is sourced from PubChem (CID 81146194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).