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

C21H23ClF4O — CID 143788501

IUPAC2-[4-(chloromethyl)-2-(2,2-dimethylpentyl)phenyl]-1-fluoro-4-(trifluoromethoxy)benzene
SMILESCCCC(C)(C)Cc1cc(CCl)ccc1-c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C21H23ClF4O/c1-4-9-20(2,3)12-15-10-14(13-22)5-7-17(15)18-11-16(6-8-19(18)23)27-21(24,25)26/h5-8,10-11H,4,9,12-13H2,1-3H3
InChIKeyZEHDVUMKHZXLBH-UHFFFAOYSA-N
MW402.86 g/mol
LogP7.50
Rot. Bonds7

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

2-[4-(chloromethyl)-2-(2,2-dimethylpentyl)phenyl]-1-fluoro-4-(trifluoromethoxy)benzene (PubChem CID 143788501) has the molecular formula C21H23ClF4O and a molecular weight of 402.86 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-(2,2-dimethylpentyl)phenyl]-1-fluoro-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-(2,2-dimethylpentyl)phenyl]-1-fluoro-4-(trifluoromethoxy)benzene
PubChem CID143788501
Molecular FormulaC21H23ClF4O
Molecular Weight402.86 g/mol
Exact Mass402.14
IUPAC Name2-[4-(chloromethyl)-2-(2,2-dimethylpentyl)phenyl]-1-fluoro-4-(trifluoromethoxy)benzene
SMILESCCCC(C)(C)Cc1cc(CCl)ccc1-c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/C21H23ClF4O/c1-4-9-20(2,3)12-15-10-14(13-22)5-7-17(15)18-11-16(6-8-19(18)23)27-21(24,25)26/h5-8,10-11H,4,9,12-13H2,1-3H3
InChIKeyZEHDVUMKHZXLBH-UHFFFAOYSA-N
XLogP7.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.86
LogP ≤ 57.50
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

[5-(2,2-dimethylpentyl)-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
CID 143789392
2-[7-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-8-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 143977306
4-(chloromethyl)-2-(4-ethylphenyl)-1-fluorobenzene
CID 82119035
4-cyclopropyl-3-[3-[[3-(2,2-dimethylpentyl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2-fluorophenyl]butanoic acid
CID 143788840
2-(2-fluoro-5-methylphenyl)-5-(trifluoromethoxy)aniline
CID 172676635
2-(chloromethyl)-1-ethyl-4-(trifluoromethoxy)benzene
CID 170998693
1-fluoro-4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzene
CID 134629043
2-(chloromethyl)-4-ethyl-1-(trifluoromethoxy)benzene
CID 170998699
1-(4-ethylphenyl)-2,3-difluoro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388417
1-[5-(chloromethyl)-2-fluorophenyl]-2,4-dimethylbenzene
CID 82119039
1,2-dichloro-3-[2-fluoro-5-(trifluoromethoxy)phenyl]benzene
CID 118809524
CID 161107965
CID 161107965

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-(2,2-dimethylpentyl)phenyl]-1-fluoro-4-(trifluoromethoxy)benzene?
The IUPAC name of 2-[4-(chloromethyl)-2-(2,2-dimethylpentyl)phenyl]-1-fluoro-4-(trifluoromethoxy)benzene (CID 143788501) is 2-[4-(chloromethyl)-2-(2,2-dimethylpentyl)phenyl]-1-fluoro-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-[4-(chloromethyl)-2-(2,2-dimethylpentyl)phenyl]-1-fluoro-4-(trifluoromethoxy)benzene?
The canonical SMILES for 2-[4-(chloromethyl)-2-(2,2-dimethylpentyl)phenyl]-1-fluoro-4-(trifluoromethoxy)benzene is CCCC(C)(C)Cc1cc(CCl)ccc1-c1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of 2-[4-(chloromethyl)-2-(2,2-dimethylpentyl)phenyl]-1-fluoro-4-(trifluoromethoxy)benzene?
The InChIKey is ZEHDVUMKHZXLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF4O/c1-4-9-20(2,3)12-15-10-14(13-22)5-7-17(15)18-11-16(6-8-19(18)23)27-21(24,25)26/h5-8,10-11H,4,9,12-13H2,1-3H3.
What are the key properties of 2-[4-(chloromethyl)-2-(2,2-dimethylpentyl)phenyl]-1-fluoro-4-(trifluoromethoxy)benzene?
2-[4-(chloromethyl)-2-(2,2-dimethylpentyl)phenyl]-1-fluoro-4-(trifluoromethoxy)benzene has a molecular weight of 402.86 g/mol, XLogP of 7.50, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-(2,2-dimethylpentyl)phenyl]-1-fluoro-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 143788501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).