1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene

C9H4ClF7 — CID 134617827

IUPAC1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene
SMILESFc1c(C(F)(F)F)ccc(CCl)c1C(F)(F)F
InChIInChI=1S/C9H4ClF7/c10-3-4-1-2-5(8(12,13)14)7(11)6(4)9(15,16)17/h1-2H,3H2
InChIKeyLDRWITWMEXWHKE-UHFFFAOYSA-N
MW280.57 g/mol
LogP4.60
Rot. Bonds1

About 1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene

1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene (PubChem CID 134617827) has the molecular formula C9H4ClF7 and a molecular weight of 280.57 g/mol. Its IUPAC name is 1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene
PubChem CID134617827
Molecular FormulaC9H4ClF7
Molecular Weight280.57 g/mol
Exact Mass279.99
IUPAC Name1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene
SMILESFc1c(C(F)(F)F)ccc(CCl)c1C(F)(F)F
InChIInChI=1S/C9H4ClF7/c10-3-4-1-2-5(8(12,13)14)7(11)6(4)9(15,16)17/h1-2H,3H2
InChIKeyLDRWITWMEXWHKE-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-2,3-difluoro-4-(trifluoromethyl)benzene
CID 121234690
4-(chloromethyl)-3-fluoro-2-(trifluoromethyl)aniline
CID 130970173
1-(chloromethyl)-4-ethyl-2,3-bis(trifluoromethyl)benzene
CID 135742827
5-bromo-1-(chloromethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 131533779
1-bromo-2-(chloromethyl)-3-fluoro-4-(trifluoromethyl)benzene
CID 130758378
2-chloro-4-(chloromethyl)-3-(trifluoromethyl)aniline
CID 130971493
4-(chloromethyl)-2-fluoro-3-(trifluoromethyl)pyridine
CID 118704205
2-fluoro-1,3-bis(trifluoromethyl)-4-(trifluoromethylsulfanyl)benzene
CID 166641352
3-[2,3-difluoro-4-(trifluoromethyl)phenyl]propanoic acid
CID 67079520
1-chloro-4-(chloromethyl)-3-iodo-2-(trifluoromethyl)benzene
CID 70578657
2,3-difluoro-1-(isocyanomethyl)-4-(trifluoromethyl)benzene
CID 169008633
3-bromo-1-(bromomethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 171007707

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene (CID 134617827) is 1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene is Fc1c(C(F)(F)F)ccc(CCl)c1C(F)(F)F.
What is the InChIKey of 1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene?
The InChIKey is LDRWITWMEXWHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF7/c10-3-4-1-2-5(8(12,13)14)7(11)6(4)9(15,16)17/h1-2H,3H2.
What are the key properties of 1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene?
1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene has a molecular weight of 280.57 g/mol, XLogP of 4.60, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-fluoro-2,4-bis(trifluoromethyl)benzene is sourced from PubChem (CID 134617827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).