1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine

C14H21F2NO2S — CID 63198472

IUPAC1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine
SMILESCNC(Cc1ccc(S(=O)(=O)C(F)F)cc1)C(C)(C)C
InChIInChI=1S/C14H21F2NO2S/c1-14(2,3)12(17-4)9-10-5-7-11(8-6-10)20(18,19)13(15)16/h5-8,12-13,17H,9H2,1-4H3
InChIKeyPAJISXOCNBLJHO-UHFFFAOYSA-N
MW305.39 g/mol
LogP2.86
Rot. Bonds5

About 1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine

1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine (PubChem CID 63198472) has the molecular formula C14H21F2NO2S and a molecular weight of 305.39 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine
PubChem CID63198472
Molecular FormulaC14H21F2NO2S
Molecular Weight305.39 g/mol
Exact Mass305.13
IUPAC Name1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine
SMILESCNC(Cc1ccc(S(=O)(=O)C(F)F)cc1)C(C)(C)C
InChIInChI=1S/C14H21F2NO2S/c1-14(2,3)12(17-4)9-10-5-7-11(8-6-10)20(18,19)13(15)16/h5-8,12-13,17H,9H2,1-4H3
InChIKeyPAJISXOCNBLJHO-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

1-[2-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine
CID 63198608
1-[4-(difluoromethylsulfonyl)phenyl]-N-methylpentan-2-amine
CID 63199641
1-(4-iodophenyl)-N,3,3-trimethylbutan-2-amine
CID 65478318
4-[3,3-dimethyl-2-(propylamino)butyl]-N-methylbenzenesulfonamide
CID 63201770
CID 162598602
CID 162598602
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
N-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 112820223
N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 19684296
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol
CID 66178235
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889
1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine?
The IUPAC name of 1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine (CID 63198472) is 1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine.
What is the SMILES notation for 1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine?
The canonical SMILES for 1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine is CNC(Cc1ccc(S(=O)(=O)C(F)F)cc1)C(C)(C)C.
What is the InChIKey of 1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine?
The InChIKey is PAJISXOCNBLJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO2S/c1-14(2,3)12(17-4)9-10-5-7-11(8-6-10)20(18,19)13(15)16/h5-8,12-13,17H,9H2,1-4H3.
What are the key properties of 1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine?
1-[4-(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-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine is sourced from PubChem (CID 63198472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).