[4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone

C21H21ClF3NO2 — CID 155701648

IUPAC[4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(COc3ccc(C(F)(F)F)cc3Cl)cc2)C1
InChIInChI=1S/C21H21ClF3NO2/c1-20(2)9-10-26(13-20)19(27)15-5-3-14(4-6-15)12-28-18-8-7-16(11-17(18)22)21(23,24)25/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyNCIFKRIMDBEQJM-UHFFFAOYSA-N
MW411.85 g/mol
LogP5.81
Rot. Bonds4

About [4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone

[4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone (PubChem CID 155701648) has the molecular formula C21H21ClF3NO2 and a molecular weight of 411.85 g/mol. Its IUPAC name is [4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone
PubChem CID155701648
Molecular FormulaC21H21ClF3NO2
Molecular Weight411.85 g/mol
Exact Mass411.12
IUPAC Name[4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone
SMILESCC1(C)CCN(C(=O)c2ccc(COc3ccc(C(F)(F)F)cc3Cl)cc2)C1
InChIInChI=1S/C21H21ClF3NO2/c1-20(2)9-10-26(13-20)19(27)15-5-3-14(4-6-15)12-28-18-8-7-16(11-17(18)22)21(23,24)25/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyNCIFKRIMDBEQJM-UHFFFAOYSA-N
XLogP5.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.85
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-1-[(4-fluorophenyl)methoxy]-4-(trifluoromethyl)benzene
CID 91658261
[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413267
(3-hydroxy-3-methylpyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 103727414
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-5-phenylbenzoic acid
CID 155154013
[4-[(2,4-dichlorophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 2942148
5-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-2-(propanoylamino)benzoic acid
CID 24995613
2-chloro-4-(chloromethyl)-1-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 63536063
[3-chloro-4-[2-(trifluoromethoxy)ethoxy]phenyl]-(3,3-difluoro-4-methyl-4-pyridin-2-ylpiperidin-1-yl)methanone
CID 138473885
3-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]-N-propan-2-ylbenzamide
CID 155154016
(3,3-dimethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 79014932
(4,4-dimethoxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84582397
4-[(4-carbamoylphenyl)methoxy]-3-chlorobenzoic acid
CID 60711874

Frequently Asked Questions

What is the IUPAC name of [4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone (CID 155701648) is [4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone is CC1(C)CCN(C(=O)c2ccc(COc3ccc(C(F)(F)F)cc3Cl)cc2)C1.
What is the InChIKey of [4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is NCIFKRIMDBEQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO2/c1-20(2)9-10-26(13-20)19(27)15-5-3-14(4-6-15)12-28-18-8-7-16(11-17(18)22)21(23,24)25/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of [4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone?
[4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 411.85 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]phenyl]-(3,3-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 155701648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).