2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene

C16H13ClF4 — CID 106879788

IUPAC2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13ClF4/c1-9-7-13(18)8-10(2)14(9)15(17)11-3-5-12(6-4-11)16(19,20)21/h3-8,15H,1-2H3
InChIKeyCAVDRLDTMWGOSR-UHFFFAOYSA-N
MW316.73 g/mol
LogP5.79
Rot. Bonds2

About 2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene

2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene (PubChem CID 106879788) has the molecular formula C16H13ClF4 and a molecular weight of 316.73 g/mol. Its IUPAC name is 2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene.

Molecular Properties

Compound Name2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene
PubChem CID106879788
Molecular FormulaC16H13ClF4
Molecular Weight316.73 g/mol
Exact Mass316.06
IUPAC Name2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene
SMILESCc1cc(F)cc(C)c1C(Cl)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H13ClF4/c1-9-7-13(18)8-10(2)14(9)15(17)11-3-5-12(6-4-11)16(19,20)21/h3-8,15H,1-2H3
InChIKeyCAVDRLDTMWGOSR-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.73
LogP ≤ 55.79
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

(4-fluoro-2,6-dimethylphenyl)-[4-(trifluoromethyl)phenyl]methanamine
CID 106877167
2-[(4-tert-butylphenyl)-chloromethyl]-1,3,5-trifluorobenzene
CID 63430007
2-[chloro-(4-fluoro-3-methoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879803
1,4-dibromo-2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-methylbenzene
CID 81474075
(4-tert-butylphenyl)-(4-fluoro-2,6-dimethylphenyl)methanamine
CID 106877511
[4-(trifluoromethyl)phenyl]-(2,4,6-trimethylphenyl)methanamine
CID 43100339
2-[chloro-(4-fluoro-3-methylphenyl)methyl]-1,3,5-trifluorobenzene
CID 55200409
2-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]-5-methylthiophene
CID 106879791
2-[chloro-(3-propan-2-yloxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879678
2-[chloro-(4-fluoro-2,6-dimethylphenyl)methyl]-3-methylfuran
CID 106879675
2-[chloro-(2,3-dimethylphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106879809
1-[chloro(methoxy)methyl]-4-(trifluoromethyl)benzene
CID 15657440

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene?
The IUPAC name of 2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene (CID 106879788) is 2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene.
What is the SMILES notation for 2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene?
The canonical SMILES for 2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene is Cc1cc(F)cc(C)c1C(Cl)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene?
The InChIKey is CAVDRLDTMWGOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF4/c1-9-7-13(18)8-10(2)14(9)15(17)11-3-5-12(6-4-11)16(19,20)21/h3-8,15H,1-2H3.
What are the key properties of 2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene?
2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene has a molecular weight of 316.73 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-[4-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene is sourced from PubChem (CID 106879788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).