[3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine

C16H18FNOS — CID 107120141

IUPAC[3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine
SMILESCc1ccc(S(=O)Cc2cccc(CN)c2F)cc1C
InChIInChI=1S/C16H18FNOS/c1-11-6-7-15(8-12(11)2)20(19)10-14-5-3-4-13(9-18)16(14)17/h3-8H,9-10,18H2,1-2H3
InChIKeyKAUOICCVOPBEPJ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.21
Rot. Bonds4

About [3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine

[3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine (PubChem CID 107120141) has the molecular formula C16H18FNOS and a molecular weight of 291.39 g/mol. Its IUPAC name is [3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine.

Molecular Properties

Compound Name[3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine
PubChem CID107120141
Molecular FormulaC16H18FNOS
Molecular Weight291.39 g/mol
Exact Mass291.11
IUPAC Name[3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine
SMILESCc1ccc(S(=O)Cc2cccc(CN)c2F)cc1C
InChIInChI=1S/C16H18FNOS/c1-11-6-7-15(8-12(11)2)20(19)10-14-5-3-4-13(9-18)16(14)17/h3-8H,9-10,18H2,1-2H3
InChIKeyKAUOICCVOPBEPJ-UHFFFAOYSA-N
XLogP3.21
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(3,4-dimethylphenyl)sulfinylmethyl]-3-fluorophenyl]methanamine
CID 81328710
[2-fluoro-3-[(4-propan-2-ylphenyl)sulfinylmethyl]phenyl]methanamine
CID 107120148
2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid
CID 115463227
2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline
CID 107350479
[2-fluoro-3-[(2-fluorophenyl)sulfinylmethyl]phenyl]methanamine
CID 107120145
[4-[(3,4-dimethylphenyl)sulfinylmethyl]-2-pyridinyl]methanamine
CID 81329204
[4-fluoro-2-[(4-fluorophenyl)sulfinylmethyl]phenyl]methanamine
CID 81328809
3-[(3,4-difluorophenyl)sulfinylmethyl]-2-methylaniline
CID 61286587
[2-[(3,4-dichlorophenyl)sulfinylmethyl]-4-fluorophenyl]methanamine
CID 81333539
4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
CID 81182067
4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 81182402
4-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 103051912

Frequently Asked Questions

What is the IUPAC name of [3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine?
The IUPAC name of [3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine (CID 107120141) is [3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine.
What is the SMILES notation for [3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine?
The canonical SMILES for [3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine is Cc1ccc(S(=O)Cc2cccc(CN)c2F)cc1C.
What is the InChIKey of [3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine?
The InChIKey is KAUOICCVOPBEPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNOS/c1-11-6-7-15(8-12(11)2)20(19)10-14-5-3-4-13(9-18)16(14)17/h3-8H,9-10,18H2,1-2H3.
What are the key properties of [3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine?
[3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine has a molecular weight of 291.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,4-dimethylphenyl)sulfinylmethyl]-2-fluorophenyl]methanamine is sourced from PubChem (CID 107120141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).