1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine

C14H21F2NO2S — CID 63198608

IUPAC1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine
SMILESCNC(Cc1ccccc1S(=O)(=O)C(F)F)C(C)(C)C
InChIInChI=1S/C14H21F2NO2S/c1-14(2,3)12(17-4)9-10-7-5-6-8-11(10)20(18,19)13(15)16/h5-8,12-13,17H,9H2,1-4H3
InChIKeyNLVDAGOEBVEMBQ-UHFFFAOYSA-N
MW305.39 g/mol
LogP2.86
Rot. Bonds5

About 1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine

1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine (PubChem CID 63198608) has the molecular formula C14H21F2NO2S and a molecular weight of 305.39 g/mol. Its IUPAC name is 1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine.

Molecular Properties

Compound Name1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine
PubChem CID63198608
Molecular FormulaC14H21F2NO2S
Molecular Weight305.39 g/mol
Exact Mass305.13
IUPAC Name1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine
SMILESCNC(Cc1ccccc1S(=O)(=O)C(F)F)C(C)(C)C
InChIInChI=1S/C14H21F2NO2S/c1-14(2,3)12(17-4)9-10-7-5-6-8-11(10)20(18,19)13(15)16/h5-8,12-13,17H,9H2,1-4H3
InChIKeyNLVDAGOEBVEMBQ-UHFFFAOYSA-N
XLogP2.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,3,3-trimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine
CID 63198423
1-[2-(difluoromethylsulfonyl)phenyl]-N-methylpropan-2-amine
CID 55219614
N,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine
CID 63198050
1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine
CID 63198472
1-(2-bromopentyl)-2-(difluoromethylsulfonyl)benzene
CID 55220091
N-[1-cyclopropyl-2-[2-(difluoromethylsulfonyl)phenyl]ethyl]propan-1-amine
CID 63355414
1-(2-chloro-2-cyclopropylethyl)-2-(difluoromethylsulfonyl)benzene
CID 55189792
2-[2-(ethylamino)-3,3-dimethylbutyl]benzenesulfonamide
CID 63198012
N,3-dimethyl-1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-amine
CID 63202218
N-(1-chloro-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)aniline
CID 65027513
2-N-[2-(difluoromethylsulfonyl)phenyl]-2-methylpropane-1,2-diamine
CID 63194149
1-(2-ethylsulfonylphenyl)-N-methylpropan-2-amine
CID 63199723

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine?
The IUPAC name of 1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine (CID 63198608) is 1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine.
What is the SMILES notation for 1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine?
The canonical SMILES for 1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine is CNC(Cc1ccccc1S(=O)(=O)C(F)F)C(C)(C)C.
What is the InChIKey of 1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine?
The InChIKey is NLVDAGOEBVEMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO2S/c1-14(2,3)12(17-4)9-10-7-5-6-8-11(10)20(18,19)13(15)16/h5-8,12-13,17H,9H2,1-4H3.
What are the key properties of 1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine?
1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine has a molecular weight of 305.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine is sourced from PubChem (CID 63198608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).