3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline

C16H18FNO2S — CID 43093299

IUPAC3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
SMILESCc1ccc(NC(C)c2ccc(S(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C16H18FNO2S/c1-11-4-7-14(10-16(11)17)18-12(2)13-5-8-15(9-6-13)21(3,19)20/h4-10,12,18H,1-3H3
InChIKeyDXUPFMAWJPAJIC-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.71
Rot. Bonds4

About 3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline

3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline (PubChem CID 43093299) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
PubChem CID43093299
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
SMILESCc1ccc(NC(C)c2ccc(S(C)(=O)=O)cc2)cc1F
InChIInChI=1S/C16H18FNO2S/c1-11-4-7-14(10-16(11)17)18-12(2)13-5-8-15(9-6-13)21(3,19)20/h4-10,12,18H,1-3H3
InChIKeyDXUPFMAWJPAJIC-UHFFFAOYSA-N
XLogP3.71
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43194681
5-fluoro-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43104040
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline
CID 43100863
4-iodo-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43124343
1-(3-fluoro-4-methylphenyl)-N-methyl-1-(4-methylsulfonylphenyl)methanamine
CID 107130126
N-[1-(3,4-dichlorophenyl)ethyl]-3-fluoro-4-methylaniline
CID 43110873
3-fluoro-4-methyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 60532718
N-[1-(3-methylphenyl)ethyl]-4-methylsulfonylaniline
CID 43761436
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-fluoro-4-methylaniline
CID 43096117
4,6-dimethyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]pyrimidin-2-amine
CID 94006047
2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43196698
2-fluoro-N-[1-(4-fluorophenyl)ethyl]-5-methylsulfonylaniline
CID 43717680

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline?
The IUPAC name of 3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline (CID 43093299) is 3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline.
What is the SMILES notation for 3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline?
The canonical SMILES for 3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline is Cc1ccc(NC(C)c2ccc(S(C)(=O)=O)cc2)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline?
The InChIKey is DXUPFMAWJPAJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-11-4-7-14(10-16(11)17)18-12(2)13-5-8-15(9-6-13)21(3,19)20/h4-10,12,18H,1-3H3.
What are the key properties of 3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline?
3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline has a molecular weight of 307.39 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline is sourced from PubChem (CID 43093299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).