4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol

C13H18F3NO3S — CID 61247174

IUPAC4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol
SMILESCC(C)CC(CO)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO3S/c1-9(2)7-11(8-18)17-10-3-5-12(6-4-10)21(19,20)13(14,15)16/h3-6,9,11,17-18H,7-8H2,1-2H3
InChIKeyOZSQIDKZDPIRPP-UHFFFAOYSA-N
MW325.35 g/mol
LogP2.80
Rot. Bonds6

About 4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol

4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol (PubChem CID 61247174) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol.

Molecular Properties

Compound Name4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol
PubChem CID61247174
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol
SMILESCC(C)CC(CO)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO3S/c1-9(2)7-11(8-18)17-10-3-5-12(6-4-10)21(19,20)13(14,15)16/h3-6,9,11,17-18H,7-8H2,1-2H3
InChIKeyOZSQIDKZDPIRPP-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol
CID 79247376
N-hexan-2-yl-4-(trifluoromethylsulfonyl)aniline
CID 63541039
ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate
CID 61498768
3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66175657
3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butanamide
CID 71846750
1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea
CID 19433219
4-(trifluoromethylsulfonyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63226683
N-(1-chloro-4-methylpentan-2-yl)-4-methylsulfonylaniline
CID 65029284
N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline
CID 115663481
2-ethyl-2-[4-(trifluoromethylsulfonyl)anilino]propane-1,3-diol
CID 103738506
N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline
CID 115591442
N-(3,4-difluorophenyl)-6-[(1-hydroxy-4-methylpentan-2-yl)amino]pyridine-3-sulfonamide
CID 133355206

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol?
The IUPAC name of 4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol (CID 61247174) is 4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol.
What is the SMILES notation for 4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol?
The canonical SMILES for 4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol is CC(C)CC(CO)Nc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol?
The InChIKey is OZSQIDKZDPIRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-9(2)7-11(8-18)17-10-3-5-12(6-4-10)21(19,20)13(14,15)16/h3-6,9,11,17-18H,7-8H2,1-2H3.
What are the key properties of 4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol?
4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol has a molecular weight of 325.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(trifluoromethylsulfonyl)anilino]pentan-1-ol is sourced from PubChem (CID 61247174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).