6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol

C16H25F2NOS — CID 64820151

IUPAC6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol
SMILESCC(C)NC(C)(CO)CCCCSc1ccc(F)c(F)c1
InChIInChI=1S/C16H25F2NOS/c1-12(2)19-16(3,11-20)8-4-5-9-21-13-6-7-14(17)15(18)10-13/h6-7,10,12,19-20H,4-5,8-9,11H2,1-3H3
InChIKeyGQAHKVFDMALWJI-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.98
Rot. Bonds9

About 6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol

6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol (PubChem CID 64820151) has the molecular formula C16H25F2NOS and a molecular weight of 317.44 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol
PubChem CID64820151
Molecular FormulaC16H25F2NOS
Molecular Weight317.44 g/mol
Exact Mass317.16
IUPAC Name6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol
SMILESCC(C)NC(C)(CO)CCCCSc1ccc(F)c(F)c1
InChIInChI=1S/C16H25F2NOS/c1-12(2)19-16(3,11-20)8-4-5-9-21-13-6-7-14(17)15(18)10-13/h6-7,10,12,19-20H,4-5,8-9,11H2,1-3H3
InChIKeyGQAHKVFDMALWJI-UHFFFAOYSA-N
XLogP3.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-[bis(4-fluorophenyl)-methyl-lambda4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 155010648
(1S)-2-[(4-fluorophenyl)-dimethyl-lambda4-sulfanyl]-1-[(2S)-pyrrolidin-2-yl]ethanol
CID 155010649
1-(2-Fluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43166335
1-(4-Fluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43166356
1-(3,4-Difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol
CID 43167468
1-(3,4-Difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43345188
1-(2,4-Difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43345491
1-(2,4-Difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol
CID 43345492
1-(2,5-Difluorophenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 43519065
1-(2,5-Difluorophenyl)sulfanyl-3-(propylamino)propan-2-ol
CID 43519066
3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61245322
3-(2-fluorophenyl)sulfanyl-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61245785

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol?
The IUPAC name of 6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol (CID 64820151) is 6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol.
What is the SMILES notation for 6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol?
The canonical SMILES for 6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol is CC(C)NC(C)(CO)CCCCSc1ccc(F)c(F)c1.
What is the InChIKey of 6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol?
The InChIKey is GQAHKVFDMALWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NOS/c1-12(2)19-16(3,11-20)8-4-5-9-21-13-6-7-14(17)15(18)10-13/h6-7,10,12,19-20H,4-5,8-9,11H2,1-3H3.
What are the key properties of 6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol?
6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol has a molecular weight of 317.44 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol is sourced from PubChem (CID 64820151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).