[3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone

C14H21ClF3NO — CID 114801187

IUPAC[3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCC(C(F)(F)F)C1)N1CCC(CCCl)C1
InChIInChI=1S/C14H21ClF3NO/c15-6-4-10-5-7-19(9-10)13(20)11-2-1-3-12(8-11)14(16,17)18/h10-12H,1-9H2
InChIKeyLUAZHQDBJFVUDG-UHFFFAOYSA-N
MW311.78 g/mol
LogP3.83
Rot. Bonds3

About [3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone

[3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 114801187) has the molecular formula C14H21ClF3NO and a molecular weight of 311.78 g/mol. Its IUPAC name is [3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
PubChem CID114801187
Molecular FormulaC14H21ClF3NO
Molecular Weight311.78 g/mol
Exact Mass311.13
IUPAC Name[3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCCC(C(F)(F)F)C1)N1CCC(CCCl)C1
InChIInChI=1S/C14H21ClF3NO/c15-6-4-10-5-7-19(9-10)13(20)11-2-1-3-12(8-11)14(16,17)18/h10-12H,1-9H2
InChIKeyLUAZHQDBJFVUDG-UHFFFAOYSA-N
XLogP3.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-chloroethyl)piperidin-1-yl]-cyclobutylmethanone
CID 63395841
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,3-difluorocyclohexyl)methanone
CID 114226669
[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 71881171
[(3S)-3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone
CID 97023778
[3-(1-aminoethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 115969513
[4-(cyclopropylmethylamino)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
CID 119623679
(4-tert-butylazepan-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 102557378
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 114801279
[3-(2-chloroethyl)pyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 114801260
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103311097
(3,5-dimethylpiperazin-1-yl)-[3-(trifluoromethyl)cyclohexyl]methanone;hydrochloride
CID 119564483
1-[3-(2-chloroethyl)pyrrolidin-1-yl]-2-cyclopentylethanone
CID 114801292

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone (CID 114801187) is [3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone is O=C(C1CCCC(C(F)(F)F)C1)N1CCC(CCCl)C1.
What is the InChIKey of [3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is LUAZHQDBJFVUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClF3NO/c15-6-4-10-5-7-19(9-10)13(20)11-2-1-3-12(8-11)14(16,17)18/h10-12H,1-9H2.
What are the key properties of [3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
[3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 311.78 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)pyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 114801187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).