2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate

C21H20ClF3O3 — CID 142764460

IUPAC2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate
SMILESCC(=O)OCCc1cc(Cl)c(-c2ccc(C(F)(F)F)cc2)c(OCC2CC2)c1
InChIInChI=1S/C21H20ClF3O3/c1-13(26)27-9-8-15-10-18(22)20(19(11-15)28-12-14-2-3-14)16-4-6-17(7-5-16)21(23,24)25/h4-7,10-11,14H,2-3,8-9,12H2,1H3
InChIKeyYKUKBVAWZRRHBB-UHFFFAOYSA-N
MW412.84 g/mol
LogP5.92
Rot. Bonds7

About 2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate

2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate (PubChem CID 142764460) has the molecular formula C21H20ClF3O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is 2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate.

Molecular Properties

Compound Name2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate
PubChem CID142764460
Molecular FormulaC21H20ClF3O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC Name2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate
SMILESCC(=O)OCCc1cc(Cl)c(-c2ccc(C(F)(F)F)cc2)c(OCC2CC2)c1
InChIInChI=1S/C21H20ClF3O3/c1-13(26)27-9-8-15-10-18(22)20(19(11-15)28-12-14-2-3-14)16-4-6-17(7-5-16)21(23,24)25/h4-7,10-11,14H,2-3,8-9,12H2,1H3
InChIKeyYKUKBVAWZRRHBB-UHFFFAOYSA-N
XLogP5.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.84
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-chloro-5-(2,2,2-trifluoroethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]-3-cyclopropylpropanoic acid
CID 87553375
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
2-(cyclopropylmethoxy)-1-methyl-4-(trifluoromethyl)benzene
CID 71084107
2-(cyclopropylmethoxy)-1-fluoro-4-(trifluoromethyl)benzene
CID 58479337
4-[[2-chloro-4-(trifluoromethyl)phenoxy]methyl]piperidine
CID 158221465
ethyl 3-cyclopropyl-2-[3-(2-fluoroethoxy)-5-iodo-4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 88589735
[2-chloro-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl acetate
CID 151692476
2-[4-chloro-3-(cyclopropylmethoxy)phenyl]ethanol
CID 117326029
2-(cyclopentylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 66323053
3-[3-chloro-5-(cyclopropylmethoxy)-4-methoxyphenyl]-2,2-dimethylpropanoic acid
CID 117497807
2-(cyclohexylmethoxy)-5-(trifluoromethyl)benzenecarbothioamide
CID 63520358
2-(cyclopropylmethoxy)-1-nitro-4-(trifluoromethyl)benzene
CID 167459842

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate?
The IUPAC name of 2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate (CID 142764460) is 2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate.
What is the SMILES notation for 2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate?
The canonical SMILES for 2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate is CC(=O)OCCc1cc(Cl)c(-c2ccc(C(F)(F)F)cc2)c(OCC2CC2)c1.
What is the InChIKey of 2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate?
The InChIKey is YKUKBVAWZRRHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3O3/c1-13(26)27-9-8-15-10-18(22)20(19(11-15)28-12-14-2-3-14)16-4-6-17(7-5-16)21(23,24)25/h4-7,10-11,14H,2-3,8-9,12H2,1H3.
What are the key properties of 2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate?
2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate has a molecular weight of 412.84 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(cyclopropylmethoxy)-4-[4-(trifluoromethyl)phenyl]phenyl]ethyl acetate is sourced from PubChem (CID 142764460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).