4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene

C12H13ClF4 — CID 107290340

IUPAC4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene
SMILESCC(Cl)CC(C)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C12H13ClF4/c1-7(5-8(2)13)9-3-4-10(11(14)6-9)12(15,16)17/h3-4,6-8H,5H2,1-2H3
InChIKeyFUKALCUGGCCBKZ-UHFFFAOYSA-N
MW268.68 g/mol
LogP4.97
Rot. Bonds3

About 4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene

4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene (PubChem CID 107290340) has the molecular formula C12H13ClF4 and a molecular weight of 268.68 g/mol. Its IUPAC name is 4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene
PubChem CID107290340
Molecular FormulaC12H13ClF4
Molecular Weight268.68 g/mol
Exact Mass268.06
IUPAC Name4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene
SMILESCC(Cl)CC(C)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C12H13ClF4/c1-7(5-8(2)13)9-3-4-10(11(14)6-9)12(15,16)17/h3-4,6-8H,5H2,1-2H3
InChIKeyFUKALCUGGCCBKZ-UHFFFAOYSA-N
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.68
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butan-2-yl-2-fluoro-1-(trifluoromethyl)benzene
CID 90930797
3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-propan-2-ylbutan-1-amine
CID 107290720
1-(4-chloropentan-2-yl)-3-(trifluoromethyl)benzene
CID 64718796
(1R)-3,3,3-trifluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine
CID 171209484
4-[chloro(nitroso)methyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 91569146
2-fluoro-4-[(1S)-1-isocyanatoethyl]-1-(trifluoromethyl)benzene
CID 154659564
N-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 107290717
2-ethoxy-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-ol
CID 107288624
(4-chlorophenyl)-[3-fluoro-4-(trifluoromethyl)phenyl]methanamine
CID 107288719
1-[3-fluoro-4-(trifluoromethyl)phenyl]pentan-1-ol
CID 107287355
(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2-methoxyethanamine
CID 118021265
1-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methoxypentan-1-amine
CID 107291749

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene?
The IUPAC name of 4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene (CID 107290340) is 4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene is CC(Cl)CC(C)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene?
The InChIKey is FUKALCUGGCCBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF4/c1-7(5-8(2)13)9-3-4-10(11(14)6-9)12(15,16)17/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene?
4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene has a molecular weight of 268.68 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloropentan-2-yl)-2-fluoro-1-(trifluoromethyl)benzene is sourced from PubChem (CID 107290340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).