N-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine

C16H25F2NO2S — CID 112820223

IUPACN-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
SMILESCC(C)CN(Cc1ccc(S(=O)(=O)C(F)F)cc1)CC(C)C
InChIInChI=1S/C16H25F2NO2S/c1-12(2)9-19(10-13(3)4)11-14-5-7-15(8-6-14)22(20,21)16(17)18/h5-8,12-13,16H,9-11H2,1-4H3
InChIKeyXRZXYRJYBJCACI-UHFFFAOYSA-N
MW333.44 g/mol
LogP3.80
Rot. Bonds8

About N-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine

N-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine (PubChem CID 112820223) has the molecular formula C16H25F2NO2S and a molecular weight of 333.44 g/mol. Its IUPAC name is N-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
PubChem CID112820223
Molecular FormulaC16H25F2NO2S
Molecular Weight333.44 g/mol
Exact Mass333.16
IUPAC NameN-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
SMILESCC(C)CN(Cc1ccc(S(=O)(=O)C(F)F)cc1)CC(C)C
InChIInChI=1S/C16H25F2NO2S/c1-12(2)9-19(10-13(3)4)11-14-5-7-15(8-6-14)22(20,21)16(17)18/h5-8,12-13,16H,9-11H2,1-4H3
InChIKeyXRZXYRJYBJCACI-UHFFFAOYSA-N
XLogP3.80
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-[[4-(difluoromethylsulfonyl)phenyl]methyl]butan-1-amine
CID 112814799
CID 162598602
CID 162598602
4-[[bis(2-methylpropyl)amino]methyl]aniline
CID 23507481
1-[[4-(difluoromethylsulfonyl)phenyl]methylsulfonyl]propan-2-ol
CID 167908895
2-[4-(difluoromethylsulfonyl)-N-propan-2-ylanilino]ethanol
CID 61146204
1-[4-(difluoromethylsulfonyl)phenyl]-N,3,3-trimethylbutan-2-amine
CID 63198472
1-(difluoromethylsulfonyl)-4-methylbenzene;fluoromethane
CID 143485097
N'-[4-(difluoromethylsulfonyl)phenyl]-N'-propan-2-ylpropane-1,3-diamine
CID 60870242
1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 112803273
(2R)-2-[[2-[4-(difluoromethylsulfonyl)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119363039
1-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-4-(methoxymethyl)benzene
CID 133428577
2-[4-(difluoromethylsulfonyl)phenyl]sulfanyl-N,N-dimethylethanamine
CID 133429859

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
The IUPAC name of N-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine (CID 112820223) is N-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine.
What is the SMILES notation for N-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
The canonical SMILES for N-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine is CC(C)CN(Cc1ccc(S(=O)(=O)C(F)F)cc1)CC(C)C.
What is the InChIKey of N-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
The InChIKey is XRZXYRJYBJCACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO2S/c1-12(2)9-19(10-13(3)4)11-14-5-7-15(8-6-14)22(20,21)16(17)18/h5-8,12-13,16H,9-11H2,1-4H3.
What are the key properties of N-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
N-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine has a molecular weight of 333.44 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethylsulfonyl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine is sourced from PubChem (CID 112820223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).