1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene

C13H16ClF3O — CID 64720793

IUPAC1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene
SMILESCC(Cl)CC(C)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16ClF3O/c1-9(7-10(2)14)8-11-3-5-12(6-4-11)18-13(15,16)17/h3-6,9-10H,7-8H2,1-2H3
InChIKeyNBEDCNPCIRZTBA-UHFFFAOYSA-N
MW280.72 g/mol
LogP4.78
Rot. Bonds5

About 1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene

1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene (PubChem CID 64720793) has the molecular formula C13H16ClF3O and a molecular weight of 280.72 g/mol. Its IUPAC name is 1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene
PubChem CID64720793
Molecular FormulaC13H16ClF3O
Molecular Weight280.72 g/mol
Exact Mass280.08
IUPAC Name1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene
SMILESCC(Cl)CC(C)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H16ClF3O/c1-9(7-10(2)14)8-11-3-5-12(6-4-11)18-13(15,16)17/h3-6,9-10H,7-8H2,1-2H3
InChIKeyNBEDCNPCIRZTBA-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 54.78
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

4-methyl-5-[4-(trifluoromethoxy)phenyl]pentan-2-amine
CID 64718513
1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene
CID 66048084
N-tert-butyl-2-methyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62529892
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 62606117
N-[2-methyl-3-[4-(trifluoromethoxy)phenyl]propyl]cyclopropanamine
CID 55083756
1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene
CID 91726745
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221
1-propan-2-yloxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 105136604
2-amino-3-[4-(trifluoromethoxy)phenyl]propan-1-ol
CID 64573058
5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-ol
CID 105088105
3-methoxy-N-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-amine
CID 79616456
1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene
CID 66042252

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene (CID 64720793) is 1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene is CC(Cl)CC(C)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene?
The InChIKey is NBEDCNPCIRZTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3O/c1-9(7-10(2)14)8-11-3-5-12(6-4-11)18-13(15,16)17/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene?
1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene has a molecular weight of 280.72 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 64720793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).