(3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol

C13H18F3NO3S — CID 95975669

IUPAC(3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol
SMILESCC[C@H](CCO)CNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-2-10(7-8-18)9-17-11-5-3-4-6-12(11)21(19,20)13(14,15)16/h3-6,10,17-18H,2,7-9H2,1H3/t10-/m1/s1
InChIKeyPUBTUHQIRRAHPV-SNVBAGLBSA-N
MW325.35 g/mol
LogP2.80
Rot. Bonds7

About (3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol

(3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol (PubChem CID 95975669) has the molecular formula C13H18F3NO3S and a molecular weight of 325.35 g/mol. Its IUPAC name is (3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol.

Molecular Properties

Compound Name(3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol
PubChem CID95975669
Molecular FormulaC13H18F3NO3S
Molecular Weight325.35 g/mol
Exact Mass325.10
IUPAC Name(3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol
SMILESCC[C@H](CCO)CNc1ccccc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H18F3NO3S/c1-2-10(7-8-18)9-17-11-5-3-4-6-12(11)21(19,20)13(14,15)16/h3-6,10,17-18H,2,7-9H2,1H3/t10-/m1/s1
InChIKeyPUBTUHQIRRAHPV-SNVBAGLBSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

N-(2-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 113492826
2-methyl-3-[2-(trifluoromethylsulfonyl)anilino]propan-1-ol
CID 61362995
1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 43427898
(2S)-1-[2-(trifluoromethylsulfonyl)anilino]propan-2-ol
CID 93044584
N-(2-chloropropyl)-2-(trifluoromethylsulfonyl)aniline
CID 65027421
3-[(2-propylsulfonylanilino)methyl]hexan-1-ol
CID 106115691
2-hydroxy-3-[2-(trifluoromethylsulfonyl)anilino]propanamide
CID 107257686
N-(3-chlorobutyl)-2-(trifluoromethylsulfonyl)aniline
CID 65028628
2-methyl-2-[2-(trifluoromethylsulfonyl)anilino]butan-1-ol
CID 64558011
N-hexan-2-yl-2-(trifluoromethylsulfonyl)aniline
CID 63541038
N,N-dimethyl-1-thiophen-2-yl-N'-[2-(trifluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 42958412
N-(4-chlorobutan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 83187895

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol?
The IUPAC name of (3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol (CID 95975669) is (3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol.
What is the SMILES notation for (3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol?
The canonical SMILES for (3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol is CC[C@H](CCO)CNc1ccccc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of (3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol?
The InChIKey is PUBTUHQIRRAHPV-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18F3NO3S/c1-2-10(7-8-18)9-17-11-5-3-4-6-12(11)21(19,20)13(14,15)16/h3-6,10,17-18H,2,7-9H2,1H3/t10-/m1/s1.
What are the key properties of (3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol?
(3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol has a molecular weight of 325.35 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-(trifluoromethylsulfonyl)anilino]methyl]pentan-1-ol is sourced from PubChem (CID 95975669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).