N-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine

C14H20F3NO2S — CID 63200096

IUPACN-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine
SMILESCCCNC(C)C(C)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO2S/c1-4-9-18-11(3)10(2)12-5-7-13(8-6-12)21(19,20)14(15,16)17/h5-8,10-11,18H,4,9H2,1-3H3
InChIKeyCSOJYJUDQAAWBL-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.47
Rot. Bonds6

About N-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine

N-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine (PubChem CID 63200096) has the molecular formula C14H20F3NO2S and a molecular weight of 323.38 g/mol. Its IUPAC name is N-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine.

Molecular Properties

Compound NameN-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine
PubChem CID63200096
Molecular FormulaC14H20F3NO2S
Molecular Weight323.38 g/mol
Exact Mass323.12
IUPAC NameN-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine
SMILESCCCNC(C)C(C)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO2S/c1-4-9-18-11(3)10(2)12-5-7-13(8-6-12)21(19,20)14(15,16)17/h5-8,10-11,18H,4,9H2,1-3H3
InChIKeyCSOJYJUDQAAWBL-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-nitrophenyl)-N-propylbutan-2-amine
CID 63200093
3-(4-propan-2-ylphenyl)sulfonyl-N-propylbutan-2-amine
CID 64638782
4-methyl-3-[4-(trifluoromethylsulfonyl)phenyl]pentan-2-ol
CID 63201412
4-[3-(ethylamino)butan-2-yl]-N-propan-2-ylbenzenesulfonamide
CID 63200044
N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline
CID 63541039
N,N-dimethyl-4-[3-(propylamino)pentan-2-yl]benzenesulfonamide
CID 63560932
ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate
CID 61498768
ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate
CID 104571409
N-(2-methylpropyl)-4-[1-(propylamino)ethyl]benzenesulfonamide
CID 43506735
3-naphthalen-2-yl-N-propylbutan-2-amine
CID 66437220
N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline
CID 115591442
N-propyl-3-[4-(trifluoromethyl)phenyl]pentan-2-amine
CID 63200596

Frequently Asked Questions

What is the IUPAC name of N-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine?
The IUPAC name of N-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine (CID 63200096) is N-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine.
What is the SMILES notation for N-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine?
The canonical SMILES for N-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine is CCCNC(C)C(C)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine?
The InChIKey is CSOJYJUDQAAWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2S/c1-4-9-18-11(3)10(2)12-5-7-13(8-6-12)21(19,20)14(15,16)17/h5-8,10-11,18H,4,9H2,1-3H3.
What are the key properties of N-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine?
N-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine has a molecular weight of 323.38 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-3-[4-(trifluoromethylsulfonyl)phenyl]butan-2-amine is sourced from PubChem (CID 63200096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).