1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene

C9H8ClF3O — CID 15657440

IUPAC1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene
SMILESCOC(Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8ClF3O/c1-14-8(10)6-2-4-7(5-3-6)9(11,12)13/h2-5,8H,1H3
InChIKeyWADFWGQKFNIIJI-UHFFFAOYSA-N
MW224.61 g/mol
LogP3.59
Rot. Bonds2

About 1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene

1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene (PubChem CID 15657440) has the molecular formula C9H8ClF3O and a molecular weight of 224.61 g/mol. Its IUPAC name is 1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene
PubChem CID15657440
Molecular FormulaC9H8ClF3O
Molecular Weight224.61 g/mol
Exact Mass224.02
IUPAC Name1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene
SMILESCOC(Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H8ClF3O/c1-14-8(10)6-2-4-7(5-3-6)9(11,12)13/h2-5,8H,1H3
InChIKeyWADFWGQKFNIIJI-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.61
LogP ≤ 53.59
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

1-[(1S)-1-methoxyethyl]-4-(trifluoromethyl)benzene
CID 71379545
1-[chloro(methoxy)methyl]-4-methoxybenzene
CID 15657443
1-(1-methoxyprop-2-enyl)-4-(trifluoromethyl)benzene
CID 71422189
(2S)-2-methoxy-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 97052451
(2S)-2-methoxy-N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine
CID 92974659
1-[bis(4-tert-butylphenyl)methyl]-4-(trifluoromethyl)benzene
CID 155096011
1-[(2R)-3-methylbutan-2-yl]-4-(trifluoromethyl)benzene
CID 70880900
O-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 11805842
1-methoxy-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 83225734
N-ethyl-2,2-dimethoxy-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 79492862
1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene
CID 177016674
3-methoxy-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62790379

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene (CID 15657440) is 1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene is COC(Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene?
The InChIKey is WADFWGQKFNIIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O/c1-14-8(10)6-2-4-7(5-3-6)9(11,12)13/h2-5,8H,1H3.
What are the key properties of 1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene?
1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene has a molecular weight of 224.61 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 15657440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).