1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene

C9H8ClF3O — CID 176829052

IUPAC1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene
SMILES[2H]C([2H])(OC)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C9H8ClF3O/c1-14-5-6-7(9(11,12)13)3-2-4-8(6)10/h2-4H,5H2,1H3/i5D2
InChIKeyKUVGKWHEJJGFCX-BFWBPSQCSA-N
MW226.62 g/mol
LogP3.51
Rot. Bonds2

About 1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene

1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene (PubChem CID 176829052) has the molecular formula C9H8ClF3O and a molecular weight of 226.62 g/mol. Its IUPAC name is 1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene
PubChem CID176829052
Molecular FormulaC9H8ClF3O
Molecular Weight226.62 g/mol
Exact Mass226.03
IUPAC Name1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene
SMILES[2H]C([2H])(OC)c1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C9H8ClF3O/c1-14-5-6-7(9(11,12)13)3-2-4-8(6)10/h2-4H,5H2,1H3/i5D2
InChIKeyKUVGKWHEJJGFCX-BFWBPSQCSA-N
XLogP3.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-dichloro-2-[dideuterio(methoxy)methyl]benzene
CID 176829062
1-[2-chloro-6-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 82678213
2-[2-chloro-6-(trifluoromethyl)phenyl]ethanol
CID 68633645
1-[[2-chloro-6-(trifluoromethyl)phenyl]methoxy]ethanethiol
CID 130205034
1-fluoro-2-(methoxymethyl)-3-(trifluoromethyl)benzene
CID 91726979
1-chloro-2-(chloromethyl)-3-[2-(trifluoromethyl)phenoxy]benzene
CID 28946947
N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]cyclopropanamine
CID 83307890
1-chloro-2-(trifluoromethyl)benzene
CID 161495124
1-chloro-2-(trifluoromethyl)benzene
CID 6921
1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-2-phenylhydrazine
CID 169384542
1-chloro-5-(trifluoromethyl)naphthalene
CID 20538520
2-chloro-N,N-dimethyl-6-(trifluoromethyl)aniline
CID 143122342

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene (CID 176829052) is 1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene is [2H]C([2H])(OC)c1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene?
The InChIKey is KUVGKWHEJJGFCX-BFWBPSQCSA-N. The full InChI is InChI=1S/C9H8ClF3O/c1-14-5-6-7(9(11,12)13)3-2-4-8(6)10/h2-4H,5H2,1H3/i5D2.
What are the key properties of 1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene?
1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene has a molecular weight of 226.62 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[dideuterio(methoxy)methyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 176829052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).