1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone

C16H12ClF3O2 — CID 91863406

IUPAC1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccccc2)c(C(F)(F)F)c1Cl
InChIInChI=1S/C16H12ClF3O2/c1-10(21)12-7-8-13(14(15(12)17)16(18,19)20)22-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyUZKHJKKWNQJXPN-UHFFFAOYSA-N
MW328.72 g/mol
LogP5.14
Rot. Bonds4

About 1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone

1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 91863406) has the molecular formula C16H12ClF3O2 and a molecular weight of 328.72 g/mol. Its IUPAC name is 1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone
PubChem CID91863406
Molecular FormulaC16H12ClF3O2
Molecular Weight328.72 g/mol
Exact Mass328.05
IUPAC Name1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1ccc(OCc2ccccc2)c(C(F)(F)F)c1Cl
InChIInChI=1S/C16H12ClF3O2/c1-10(21)12-7-8-13(14(15(12)17)16(18,19)20)22-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyUZKHJKKWNQJXPN-UHFFFAOYSA-N
XLogP5.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.72
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 118999965
6-acetyl-2-chloro-3-phenylmethoxybenzonitrile
CID 91863645
6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
1-[3-chloro-4-ethoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171007428
1-(3,4-dichloro-2-phenylmethoxyphenyl)ethanone
CID 14203026
2-(3-acetyl-2-methyl-6-phenylmethoxyphenyl)acetic acid
CID 91864276
1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone
CID 143234157
3-chloro-2-ethyl-4-phenylmethoxybenzoic acid
CID 67182822
1-(2-bromo-3-iodo-4-phenylmethoxyphenyl)ethanone
CID 91863476
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
1-[2-phenylmethoxy-4-(phenylmethoxymethyl)phenyl]ethanone
CID 147786681
N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride
CID 87458790

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone (CID 91863406) is 1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone is CC(=O)c1ccc(OCc2ccccc2)c(C(F)(F)F)c1Cl.
What is the InChIKey of 1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is UZKHJKKWNQJXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3O2/c1-10(21)12-7-8-13(14(15(12)17)16(18,19)20)22-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of 1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone?
1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 328.72 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 91863406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).