[4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate

C16H17ClF3NO3S — CID 22390416

IUPAC[4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C#CCN2CCCCCC2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H17ClF3NO3S/c17-15-12-14(24-25(22,23)16(18,19)20)8-7-13(15)6-5-11-21-9-3-1-2-4-10-21/h7-8,12H,1-4,9-11H2
InChIKeyFHNBIMHIPIXZHW-UHFFFAOYSA-N
MW395.83 g/mol
LogP3.80
Rot. Bonds3

About [4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate

[4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate (PubChem CID 22390416) has the molecular formula C16H17ClF3NO3S and a molecular weight of 395.83 g/mol. Its IUPAC name is [4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate
PubChem CID22390416
Molecular FormulaC16H17ClF3NO3S
Molecular Weight395.83 g/mol
Exact Mass395.06
IUPAC Name[4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(C#CCN2CCCCCC2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C16H17ClF3NO3S/c17-15-12-14(24-25(22,23)16(18,19)20)8-7-13(15)6-5-11-21-9-3-1-2-4-10-21/h7-8,12H,1-4,9-11H2
InChIKeyFHNBIMHIPIXZHW-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.83
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3-chloro-4-cyclohexylphenyl) trifluoromethanesulfonate
CID 10712369
[3,5-dichloro-4-[[(3R)-2-oxo-1-piperidin-1-ylpyrrolidin-3-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87330700
[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate
CID 58266306
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
1-[3-(2-methylphenyl)prop-2-ynyl]piperidine
CID 12056783
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine
CID 10989934
[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride
CID 87084293
(5-oxo-7,8-dihydro-6H-naphthalen-2-yl) trifluoromethanesulfonate
CID 11098384
[2-(4-chloro-3-methylphenyl)-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl] trifluoromethanesulfonate
CID 19362922
3-[2-methyl-4-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 83134389

Frequently Asked Questions

What is the IUPAC name of [4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate (CID 22390416) is [4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C#CCN2CCCCCC2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of [4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate?
The InChIKey is FHNBIMHIPIXZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3NO3S/c17-15-12-14(24-25(22,23)16(18,19)20)8-7-13(15)6-5-11-21-9-3-1-2-4-10-21/h7-8,12H,1-4,9-11H2.
What are the key properties of [4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate?
[4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate has a molecular weight of 395.83 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(azepan-1-yl)prop-1-ynyl]-3-chlorophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22390416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).