4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline

C14H21F2NO2S — CID 43683888

IUPAC4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline
SMILESCCCC(CCC)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H21F2NO2S/c1-3-5-11(6-4-2)17-12-7-9-13(10-8-12)20(18,19)14(15)16/h7-11,14,17H,3-6H2,1-2H3
InChIKeyASFXGMORXYNSQM-UHFFFAOYSA-N
MW305.39 g/mol
LogP4.06
Rot. Bonds8

About 4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline

4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline (PubChem CID 43683888) has the molecular formula C14H21F2NO2S and a molecular weight of 305.39 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline
PubChem CID43683888
Molecular FormulaC14H21F2NO2S
Molecular Weight305.39 g/mol
Exact Mass305.13
IUPAC Name4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline
SMILESCCCC(CCC)Nc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C14H21F2NO2S/c1-3-5-11(6-4-2)17-12-7-9-13(10-8-12)20(18,19)14(15)16/h7-11,14,17H,3-6H2,1-2H3
InChIKeyASFXGMORXYNSQM-UHFFFAOYSA-N
XLogP4.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(difluoromethylsulfonyl)-N-propan-2-ylaniline
CID 43455286
1-[4-(difluoromethylsulfonyl)phenyl]-N-methylpentan-2-amine
CID 63199641
N-but-3-yn-2-yl-4-(difluoromethylsulfonyl)aniline
CID 114382952
4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline
CID 43683861
(2R)-2-[4-(difluoromethylsulfonyl)anilino]-N-methylpropanamide
CID 133429366
4-(1-aminopentan-2-ylamino)-N-propylbenzenesulfonamide
CID 65193254
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
N-[2-[4-(difluoromethylsulfonyl)anilino]ethyl]-4-methylbenzenesulfonamide
CID 60500507
4-(difluoromethylsulfonyl)-N-(3-ethoxypropyl)aniline
CID 43455318
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
N-ethyl-4-(pentan-2-ylamino)benzenesulfonamide
CID 43383375

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline (CID 43683888) is 4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline is CCCC(CCC)Nc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline?
The InChIKey is ASFXGMORXYNSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO2S/c1-3-5-11(6-4-2)17-12-7-9-13(10-8-12)20(18,19)14(15)16/h7-11,14,17H,3-6H2,1-2H3.
What are the key properties of 4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline?
4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline has a molecular weight of 305.39 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-heptan-4-ylaniline is sourced from PubChem (CID 43683888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).