4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline

C15H15ClFNOS — CID 86787789

IUPAC4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline
SMILESCS(=O)Cc1cc(NCc2ccccc2F)ccc1Cl
InChIInChI=1S/C15H15ClFNOS/c1-20(19)10-12-8-13(6-7-14(12)16)18-9-11-4-2-3-5-15(11)17/h2-8,18H,9-10H2,1H3
InChIKeyGQDOZGBTOWEYQD-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.97
Rot. Bonds5

About 4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline

4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline (PubChem CID 86787789) has the molecular formula C15H15ClFNOS and a molecular weight of 311.81 g/mol. Its IUPAC name is 4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline
PubChem CID86787789
Molecular FormulaC15H15ClFNOS
Molecular Weight311.81 g/mol
Exact Mass311.05
IUPAC Name4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline
SMILESCS(=O)Cc1cc(NCc2ccccc2F)ccc1Cl
InChIInChI=1S/C15H15ClFNOS/c1-20(19)10-12-8-13(6-7-14(12)16)18-9-11-4-2-3-5-15(11)17/h2-8,18H,9-10H2,1H3
InChIKeyGQDOZGBTOWEYQD-UHFFFAOYSA-N
XLogP3.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-(2,2-dimethylpropyl)-3-(methylsulfinylmethyl)aniline
CID 86787782
2-[(4-chloro-3-fluoroanilino)methyl]phenol
CID 4913246
2-fluoro-5-[(2-fluorophenyl)methylamino]benzamide
CID 43705456
5-[(2-chlorophenyl)methylamino]-2-fluorobenzamide
CID 43705170
cis-(1R,2S)-2-(2-chloro-6-fluorophenyl)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]cyclopropane-1-carboxamide
CID 100620094
4-N-[(2-fluorophenyl)methyl]benzene-1,2,4-triamine
CID 106750257
N-[(2-fluorophenyl)methyl]-4-propan-2-ylaniline
CID 28551331
2,5-dichloro-N-[(2-fluorophenyl)methyl]-4-methylaniline
CID 104726385
N-[(2-chlorophenyl)methyl]-3-ethyl-4-methylaniline
CID 114250155
N-(3,4-dichlorophenyl)-5-[(2-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189570
(2S,3R)-N-[4-chloro-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-methyloxolan-3-amine
CID 129408185
2,6-dichloro-N-[(2-fluorophenyl)methyl]aniline
CID 65469329

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline?
The IUPAC name of 4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline (CID 86787789) is 4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline.
What is the SMILES notation for 4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline?
The canonical SMILES for 4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline is CS(=O)Cc1cc(NCc2ccccc2F)ccc1Cl.
What is the InChIKey of 4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline?
The InChIKey is GQDOZGBTOWEYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNOS/c1-20(19)10-12-8-13(6-7-14(12)16)18-9-11-4-2-3-5-15(11)17/h2-8,18H,9-10H2,1H3.
What are the key properties of 4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline?
4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline has a molecular weight of 311.81 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-fluorophenyl)methyl]-3-(methylsulfinylmethyl)aniline is sourced from PubChem (CID 86787789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).