1-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-ynyl]-3-methylpiperidine

C16H17ClF3N — CID 11110933

IUPAC1-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-ynyl]-3-methylpiperidine
SMILESCC1CCCN(CC#Cc2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H17ClF3N/c1-12-4-2-8-21(11-12)9-3-5-13-6-7-15(17)14(10-13)16(18,19)20/h6-7,10,12H,2,4,8-9,11H2,1H3
InChIKeyDJWYPEXTSWDADQ-UHFFFAOYSA-N
MW315.77 g/mol
LogP4.44
Rot. Bonds1

About 1-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-ynyl]-3-methylpiperidine

1-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-ynyl]-3-methylpiperidine (PubChem CID 11110933) has the molecular formula C16H17ClF3N and a molecular weight of 315.77 g/mol. Its IUPAC name is 1-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-ynyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-ynyl]-3-methylpiperidine
PubChem CID11110933
Molecular FormulaC16H17ClF3N
Molecular Weight315.77 g/mol
Exact Mass315.10
IUPAC Name1-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-ynyl]-3-methylpiperidine
SMILESCC1CCCN(CC#Cc2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C16H17ClF3N/c1-12-4-2-8-21(11-12)9-3-5-13-6-7-15(17)14(10-13)16(18,19)20/h6-7,10,12H,2,4,8-9,11H2,1H3
InChIKeyDJWYPEXTSWDADQ-UHFFFAOYSA-N
XLogP4.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.77
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidine
CID 10381243
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine;hydrochloride
CID 119034117
N-fluoro-3-(3-methylpiperidin-1-yl)prop-1-yn-1-amine
CID 167067766
(3R)-1-[(2,4-dichlorophenyl)methyl]-3-methylpiperidine
CID 144850667
(3R)-1-[4-(2,6-dimethoxyphenoxy)but-2-ynyl]-3-methylpiperidine
CID 27241348
(3R)-1-[(2-chlorophenyl)methyl]-3-methylpiperidine
CID 42550070
1-(3,4-dichlorophenyl)-2-(3-methylpiperidin-1-yl)ethanol
CID 82216087
(3R)-1-[(4-fluorophenyl)methyl]-3-methylpiperidine
CID 51531587
2-chloro-6-[(3-methylpiperidin-1-yl)methyl]phenol
CID 112553322
4-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-nitro-6-(trifluoromethyl)phenol
CID 166556997
S-[2-methyl-5-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]thiohydroxylamine
CID 178023077
1-(2,5-dichlorophenyl)-3-(3-methylpiperidin-1-yl)propan-1-one
CID 82050124

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-ynyl]-3-methylpiperidine?
The IUPAC name of 1-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-ynyl]-3-methylpiperidine (CID 11110933) is 1-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-ynyl]-3-methylpiperidine.
What is the SMILES notation for 1-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-ynyl]-3-methylpiperidine?
The canonical SMILES for 1-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-ynyl]-3-methylpiperidine is CC1CCCN(CC#Cc2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-ynyl]-3-methylpiperidine?
The InChIKey is DJWYPEXTSWDADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N/c1-12-4-2-8-21(11-12)9-3-5-13-6-7-15(17)14(10-13)16(18,19)20/h6-7,10,12H,2,4,8-9,11H2,1H3.
What are the key properties of 1-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-ynyl]-3-methylpiperidine?
1-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-ynyl]-3-methylpiperidine has a molecular weight of 315.77 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-ynyl]-3-methylpiperidine is sourced from PubChem (CID 11110933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).