1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene

C14H9ClF4O — CID 134626487

IUPAC1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene
SMILESFc1c(CCl)cccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H9ClF4O/c15-8-10-2-1-3-12(13(10)16)9-4-6-11(7-5-9)20-14(17,18)19/h1-7H,8H2
InChIKeyGTWFLTBTCRPSMR-UHFFFAOYSA-N
MW304.67 g/mol
LogP5.13
Rot. Bonds3

About 1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene

1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 134626487) has the molecular formula C14H9ClF4O and a molecular weight of 304.67 g/mol. Its IUPAC name is 1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID134626487
Molecular FormulaC14H9ClF4O
Molecular Weight304.67 g/mol
Exact Mass304.03
IUPAC Name1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene
SMILESFc1c(CCl)cccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H9ClF4O/c15-8-10-2-1-3-12(13(10)16)9-4-6-11(7-5-9)20-14(17,18)19/h1-7H,8H2
InChIKeyGTWFLTBTCRPSMR-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.67
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene (CID 134626487) is 1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene is Fc1c(CCl)cccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is GTWFLTBTCRPSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4O/c15-8-10-2-1-3-12(13(10)16)9-4-6-11(7-5-9)20-14(17,18)19/h1-7H,8H2.
What are the key properties of 1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene?
1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 304.67 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 134626487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).