N-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine

C16H25F2NO2S — CID 112814799

IUPACN-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine
SMILESCCCCN(CCCC)Cc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C16H25F2NO2S/c1-3-5-11-19(12-6-4-2)13-14-7-9-15(10-8-14)22(20,21)16(17)18/h7-10,16H,3-6,11-13H2,1-2H3
InChIKeyFFYKKSWXASFPQM-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.09
Rot. Bonds10

About N-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine

N-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine (PubChem CID 112814799) has the molecular formula C16H25F2NO2S and a molecular weight of 333.44 g/mol. Its IUPAC name is N-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine
PubChem CID112814799
Molecular FormulaC16H25F2NO2S
Molecular Weight333.44 g/mol
Exact Mass333.16
IUPAC NameN-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine
SMILESCCCCN(CCCC)Cc1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C16H25F2NO2S/c1-3-5-11-19(12-6-4-2)13-14-7-9-15(10-8-14)22(20,21)16(17)18/h7-10,16H,3-6,11-13H2,1-2H3
InChIKeyFFYKKSWXASFPQM-UHFFFAOYSA-N
XLogP4.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 112820223
N-butyl-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 6422133
N-butyl-N-[(4-iodophenyl)methyl]butan-1-amine
CID 65478140
4-[(dibutylamino)methyl]aniline;dihydrochloride
CID 90478012
N-(2-chloroethyl)-N-[(4-fluorophenyl)methyl]butan-1-amine
CID 63389177
CID 162598602
CID 162598602
N-butyl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 6422491
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]butan-1-amine
CID 63389176
3-[butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82328171
N'-[4-(difluoromethylsulfonyl)phenyl]-N'-propan-2-ylpropane-1,3-diamine
CID 60870242
1-[4-(difluoromethylsulfonyl)phenyl]-N-methylpentan-2-amine
CID 63199641

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine?
The IUPAC name of N-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine (CID 112814799) is N-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine?
The canonical SMILES for N-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine is CCCCN(CCCC)Cc1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of N-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine?
The InChIKey is FFYKKSWXASFPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO2S/c1-3-5-11-19(12-6-4-2)13-14-7-9-15(10-8-14)22(20,21)16(17)18/h7-10,16H,3-6,11-13H2,1-2H3.
What are the key properties of N-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine?
N-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine has a molecular weight of 333.44 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 112814799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).