[3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

C14H14ClF4NO — CID 114801193

IUPAC[3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1F)N1CCC(CCCl)C1
InChIInChI=1S/C14H14ClF4NO/c15-5-3-9-4-6-20(8-9)13(21)11-7-10(14(17,18)19)1-2-12(11)16/h1-2,7,9H,3-6,8H2
InChIKeyORMLFAANQMQBLR-UHFFFAOYSA-N
MW323.72 g/mol
LogP3.94
Rot. Bonds3

About [3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

[3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 114801193) has the molecular formula C14H14ClF4NO and a molecular weight of 323.72 g/mol. Its IUPAC name is [3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
PubChem CID114801193
Molecular FormulaC14H14ClF4NO
Molecular Weight323.72 g/mol
Exact Mass323.07
IUPAC Name[3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1F)N1CCC(CCCl)C1
InChIInChI=1S/C14H14ClF4NO/c15-5-3-9-4-6-20(8-9)13(21)11-7-10(14(17,18)19)1-2-12(11)16/h1-2,7,9H,3-6,8H2
InChIKeyORMLFAANQMQBLR-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.72
LogP ≤ 53.94
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)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114801098
[3-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 55186874
(5-chloro-2-fluorophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396090
[3-(aminomethyl)pyrrolidin-1-yl]-[2-chloro-5-(trifluoromethyl)phenyl]methanone
CID 91795185
[3-(2-chloroethyl)pyrrolidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 114801111
(3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 80660661
[3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 115969458
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3-fluoro-4-pyridinyl)methanone
CID 114801323
(2-bromo-5-fluorophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801371
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
CID 114801176
3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 115970002
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
CID 114018695

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (CID 114801193) is [3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)ccc1F)N1CCC(CCCl)C1.
What is the InChIKey of [3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is ORMLFAANQMQBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF4NO/c15-5-3-9-4-6-20(8-9)13(21)11-7-10(14(17,18)19)1-2-12(11)16/h1-2,7,9H,3-6,8H2.
What are the key properties of [3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
[3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 323.72 g/mol, XLogP of 3.94, 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]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 114801193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).