1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine

C11H13F4NS — CID 116627776

IUPAC1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine
SMILESNC(CCSC(F)(F)F)Cc1ccccc1F
InChIInChI=1S/C11H13F4NS/c12-10-4-2-1-3-8(10)7-9(16)5-6-17-11(13,14)15/h1-4,9H,5-7,16H2
InChIKeyZBPONSMOVQXXFG-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.34
Rot. Bonds5

About 1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine

1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine (PubChem CID 116627776) has the molecular formula C11H13F4NS and a molecular weight of 267.29 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine
PubChem CID116627776
Molecular FormulaC11H13F4NS
Molecular Weight267.29 g/mol
Exact Mass267.07
IUPAC Name1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine
SMILESNC(CCSC(F)(F)F)Cc1ccccc1F
InChIInChI=1S/C11H13F4NS/c12-10-4-2-1-3-8(10)7-9(16)5-6-17-11(13,14)15/h1-4,9H,5-7,16H2
InChIKeyZBPONSMOVQXXFG-UHFFFAOYSA-N
XLogP3.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine
CID 116627770
4-cyclopentyl-1-(2-fluorophenyl)butan-2-amine
CID 61080006
2-amino-3-(2-fluorophenyl)propan-1-ol;hydrochloride
CID 3048994
1-(2-fluorophenyl)-4-thiophen-2-ylbutan-2-amine
CID 63776300
1-(2-fluorophenyl)-4-(3-methylphenyl)butan-2-amine
CID 62365879
(3R)-3-amino-4-(2-fluorophenyl)butanamide
CID 143290720
(4R)-4-amino-5-(2-fluorophenyl)pentan-2-one
CID 59650649
ethane;(2R)-1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;N-(2,2,2-trifluoroethylsulfanyl)methanamine
CID 143151525
1-amino-3-(2-fluorophenyl)propan-2-ol
CID 64982726
ethane;2-fluoro-2-methylbutane;1-(2-fluorophenyl)-4-pyrrolidin-1-ylbutan-2-amine;methoxymethane
CID 143151553
1-(2-fluorophenyl)-4-(oxolan-2-yl)butan-2-amine
CID 65164593
(2R)-4-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)butan-2-amine
CID 143151502

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine?
The IUPAC name of 1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine (CID 116627776) is 1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine.
What is the SMILES notation for 1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine?
The canonical SMILES for 1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine is NC(CCSC(F)(F)F)Cc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine?
The InChIKey is ZBPONSMOVQXXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NS/c12-10-4-2-1-3-8(10)7-9(16)5-6-17-11(13,14)15/h1-4,9H,5-7,16H2.
What are the key properties of 1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine?
1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine has a molecular weight of 267.29 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-(trifluoromethylsulfanyl)butan-2-amine is sourced from PubChem (CID 116627776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).