4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile

C14H10ClFN2S — CID 79133447

IUPAC4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CSc2cc(N)ccc2Cl)c(F)c1
InChIInChI=1S/C14H10ClFN2S/c15-12-4-3-11(18)6-14(12)19-8-10-2-1-9(7-17)5-13(10)16/h1-6H,8,18H2
InChIKeyMAMNFSNHMNSHTQ-UHFFFAOYSA-N
MW292.77 g/mol
LogP4.23
Rot. Bonds3

About 4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile

4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile (PubChem CID 79133447) has the molecular formula C14H10ClFN2S and a molecular weight of 292.77 g/mol. Its IUPAC name is 4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile
PubChem CID79133447
Molecular FormulaC14H10ClFN2S
Molecular Weight292.77 g/mol
Exact Mass292.02
IUPAC Name4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(CSc2cc(N)ccc2Cl)c(F)c1
InChIInChI=1S/C14H10ClFN2S/c15-12-4-3-11(18)6-14(12)19-8-10-2-1-9(7-17)5-13(10)16/h1-6H,8,18H2
InChIKeyMAMNFSNHMNSHTQ-UHFFFAOYSA-N
XLogP4.23
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[(5-amino-2-chlorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107881834
4-[(2,4-dimethylphenyl)sulfanylmethyl]-3-fluorobenzonitrile
CID 28538828
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-chloroaniline
CID 79133644
4-[(6-chloro-3-fluoro-2-pyridinyl)sulfanylmethyl]-3-fluorobenzonitrile
CID 166782421
4-[(4-amino-2-chlorophenyl)methoxy]-3-fluorobenzonitrile
CID 107670241
3-[(2-amino-5-methylphenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79142640
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483936
4-(2,5-dichlorophenyl)sulfanyl-3-fluorobenzonitrile
CID 43657535
3-fluoro-4-(3-hydroxybutan-2-ylsulfanylmethyl)benzonitrile
CID 103705904
4-(4-amino-2,6-difluorophenyl)sulfanyl-3-chlorobenzonitrile
CID 55180242
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-methylbenzonitrile
CID 114483915
2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 114014497

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile (CID 79133447) is 4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile is N#Cc1ccc(CSc2cc(N)ccc2Cl)c(F)c1.
What is the InChIKey of 4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile?
The InChIKey is MAMNFSNHMNSHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2S/c15-12-4-3-11(18)6-14(12)19-8-10-2-1-9(7-17)5-13(10)16/h1-6H,8,18H2.
What are the key properties of 4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile?
4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile has a molecular weight of 292.77 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-2-chlorophenyl)sulfanylmethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 79133447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).