N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine

C14H20F3NO2S — CID 63198423

IUPACN,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine
SMILESCNC(Cc1ccccc1S(=O)(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H20F3NO2S/c1-13(2,3)12(18-4)9-10-7-5-6-8-11(10)21(19,20)14(15,16)17/h5-8,12,18H,9H2,1-4H3
InChIKeyBBACFVMDYSHLPF-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.16
Rot. Bonds4

About N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine

N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine (PubChem CID 63198423) has the molecular formula C14H20F3NO2S and a molecular weight of 323.38 g/mol. Its IUPAC name is N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine.

Molecular Properties

Compound NameN,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine
PubChem CID63198423
Molecular FormulaC14H20F3NO2S
Molecular Weight323.38 g/mol
Exact Mass323.12
IUPAC NameN,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine
SMILESCNC(Cc1ccccc1S(=O)(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C14H20F3NO2S/c1-13(2,3)12(18-4)9-10-7-5-6-8-11(10)21(19,20)14(15,16)17/h5-8,12,18H,9H2,1-4H3
InChIKeyBBACFVMDYSHLPF-UHFFFAOYSA-N
XLogP3.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine
CID 63202218
1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine
CID 63198608
N,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine
CID 63198050
1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one
CID 63198852
1-(2-bromo-2-cyclopropylethyl)-2-(trifluoromethylsulfonyl)benzene
CID 63353845
2-[2-(ethylamino)-3,3-dimethylbutyl]benzenesulfonamide
CID 63198012
(2S)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 93044584
1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 43427898
N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline
CID 65027421
3-(2-chlorophenyl)-1,1,1-trifluoro-N-methylpropan-2-amine
CID 66467241
1-[2-(difluoromethylsulfonyl)phenyl]-N-methylpropan-2-amine
CID 55219614
2-(trifluoromethylsulfonyl)phenol
CID 15731663

Frequently Asked Questions

What is the IUPAC name of N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine?
The IUPAC name of N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine (CID 63198423) is N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine.
What is the SMILES notation for N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine?
The canonical SMILES for N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine is CNC(Cc1ccccc1S(=O)(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine?
The InChIKey is BBACFVMDYSHLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2S/c1-13(2,3)12(18-4)9-10-7-5-6-8-11(10)21(19,20)14(15,16)17/h5-8,12,18H,9H2,1-4H3.
What are the key properties of N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine?
N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine has a molecular weight of 323.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine is sourced from PubChem (CID 63198423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).