3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol

C12H17F2NOS — CID 81414271

IUPAC3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H17F2NOS/c1-12(2,8-16)7-15-9-3-5-10(6-4-9)17-11(13)14/h3-6,11,15-16H,7-8H2,1-2H3
InChIKeyQZZLMHVPGMTPMW-UHFFFAOYSA-N
MW261.34 g/mol
LogP3.43
Rot. Bonds6

About 3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol

3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol (PubChem CID 81414271) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol
PubChem CID81414271
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1ccc(SC(F)F)cc1
InChIInChI=1S/C12H17F2NOS/c1-12(2,8-16)7-15-9-3-5-10(6-4-9)17-11(13)14/h3-6,11,15-16H,7-8H2,1-2H3
InChIKeyQZZLMHVPGMTPMW-UHFFFAOYSA-N
XLogP3.43
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol
CID 81414336
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 112759140
3-(4-bromoanilino)-2,2-dimethylpropan-1-ol
CID 81414174
3-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-2,2-dimethylpropanamide
CID 60723044
3-[4-(diethylamino)anilino]-2,2-dimethylpropan-1-ol
CID 81414604
4-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline
CID 43673018
4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline
CID 78997334
1-tert-butyl-4-[fluoro(fluoro)methyl]sulfanylbenzene
CID 172516417
N-[4-(difluoromethylsulfanyl)phenyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914909
2-(4-propan-2-ylsulfanylanilino)ethanol
CID 96671487
4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496914
1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine
CID 55068551

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol (CID 81414271) is 3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNc1ccc(SC(F)F)cc1.
What is the InChIKey of 3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol?
The InChIKey is QZZLMHVPGMTPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-12(2,8-16)7-15-9-3-5-10(6-4-9)17-11(13)14/h3-6,11,15-16H,7-8H2,1-2H3.
What are the key properties of 3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol?
3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol has a molecular weight of 261.34 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 81414271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).