N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine

C12H18FNOS — CID 115711826

IUPACN-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine
SMILESCC(CCNCc1cccc(F)c1)S(C)=O
InChIInChI=1S/C12H18FNOS/c1-10(16(2)15)6-7-14-9-11-4-3-5-12(13)8-11/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyBUOQMFWGIQCNEF-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.07
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine

N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine (PubChem CID 115711826) has the molecular formula C12H18FNOS and a molecular weight of 243.35 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine
PubChem CID115711826
Molecular FormulaC12H18FNOS
Molecular Weight243.35 g/mol
Exact Mass243.11
IUPAC NameN-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine
SMILESCC(CCNCc1cccc(F)c1)S(C)=O
InChIInChI=1S/C12H18FNOS/c1-10(16(2)15)6-7-14-9-11-4-3-5-12(13)8-11/h3-5,8,10,14H,6-7,9H2,1-2H3
InChIKeyBUOQMFWGIQCNEF-UHFFFAOYSA-N
XLogP2.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 115711616
(2R)-4-[(3-fluorophenyl)methylamino]butan-2-ol
CID 96500370
1-(3-fluorophenyl)-2-(3-methylsulfinylbutylamino)ethanol
CID 113490452
(3R)-N-[(2-bromo-5-fluorophenyl)methyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 97102273
(3R)-N-[(1S)-1-(3-fluorophenyl)ethyl]-3-[(S)-methylsulfinyl]butan-1-amine
CID 97103906
1-N-[(3-fluorophenyl)methyl]pentane-1,4-diamine
CID 115203879
N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711694
N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723148
2-[(R)-tert-butylsulfinyl]-N-[(3-fluorophenyl)methyl]ethanamine
CID 95770869
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 113490461
N-[(3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 60977027
N-(1,3-benzodioxol-5-ylmethyl)-3-methylsulfinylbutan-1-amine
CID 113490391

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine (CID 115711826) is N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine is CC(CCNCc1cccc(F)c1)S(C)=O.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine?
The InChIKey is BUOQMFWGIQCNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNOS/c1-10(16(2)15)6-7-14-9-11-4-3-5-12(13)8-11/h3-5,8,10,14H,6-7,9H2,1-2H3.
What are the key properties of N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine?
N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine has a molecular weight of 243.35 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine is sourced from PubChem (CID 115711826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).