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

C14H9ClF4O — CID 134620016

IUPAC1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene
SMILESFc1cccc(CCl)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H9ClF4O/c15-8-10-2-1-3-12(16)13(10)9-4-6-11(7-5-9)20-14(17,18)19/h1-7H,8H2
InChIKeyHLIXPOXTVPFMTR-UHFFFAOYSA-N
MW304.67 g/mol
LogP5.13
Rot. Bonds3

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

1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 134620016) has the molecular formula C14H9ClF4O and a molecular weight of 304.67 g/mol. Its IUPAC name is 1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID134620016
Molecular FormulaC14H9ClF4O
Molecular Weight304.67 g/mol
Exact Mass304.03
IUPAC Name1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene
SMILESFc1cccc(CCl)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H9ClF4O/c15-8-10-2-1-3-12(16)13(10)9-4-6-11(7-5-9)20-14(17,18)19/h1-7H,8H2
InChIKeyHLIXPOXTVPFMTR-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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Related Compounds

1-(chloromethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134626487
3-fluoro-2-[4-(trifluoromethoxy)phenyl]aniline
CID 119014295
1-(chloromethyl)-2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118811245
1,2-difluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 118854668
1-(chloromethyl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 170552809
1-chloro-2,3,5,6-tetrafluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 134627917
2-(3-bromophenyl)-1-(chloromethyl)-3-fluorobenzene
CID 165445038
1-(bromomethyl)-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134625614
1-chloro-3-fluoro-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 164895087
9-phenyl-10-[4-(trifluoromethoxy)phenyl]anthracene
CID 170391358
(5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 147993167
(4S,5S)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole;(4R,5R)-2-(2,6-difluorophenyl)-5-methyl-4-[4-[4-(trifluoromethoxy)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 159478693

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene (CID 134620016) is 1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene is Fc1cccc(CCl)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is HLIXPOXTVPFMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4O/c15-8-10-2-1-3-12(16)13(10)9-4-6-11(7-5-9)20-14(17,18)19/h1-7H,8H2.
What are the key properties of 1-(chloromethyl)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene?
1-(chloromethyl)-3-fluoro-2-[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)-3-fluoro-2-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 134620016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).