1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene

C14H18ClF3 — CID 63472261

IUPAC1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene
SMILESCC(C)C(Cc1ccc(C(F)(F)F)cc1)C(C)Cl
InChIInChI=1S/C14H18ClF3/c1-9(2)13(10(3)15)8-11-4-6-12(7-5-11)14(16,17)18/h4-7,9-10,13H,8H2,1-3H3
InChIKeyBIUDWKLFLRAWFU-UHFFFAOYSA-N
MW278.75 g/mol
LogP5.15
Rot. Bonds4

About 1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene

1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene (PubChem CID 63472261) has the molecular formula C14H18ClF3 and a molecular weight of 278.75 g/mol. Its IUPAC name is 1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene
PubChem CID63472261
Molecular FormulaC14H18ClF3
Molecular Weight278.75 g/mol
Exact Mass278.10
IUPAC Name1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene
SMILESCC(C)C(Cc1ccc(C(F)(F)F)cc1)C(C)Cl
InChIInChI=1S/C14H18ClF3/c1-9(2)13(10(3)15)8-11-4-6-12(7-5-11)14(16,17)18/h4-7,9-10,13H,8H2,1-3H3
InChIKeyBIUDWKLFLRAWFU-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.75
LogP ≤ 55.15
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-(2-chloro-3-cyclopropylbutyl)-4-(trifluoromethyl)benzene
CID 83149862
1-(2-methyltellanylpropyl)-4-(trifluoromethyl)benzene
CID 23075300
dimethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]stibane
CID 87141209
1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene
CID 107003119
1-[2-chloro-2-(4-ethylphenyl)ethyl]-4-(trifluoromethyl)benzene
CID 63431717
(2R)-4-methyl-3-methylidene-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
CID 66767433
3-[(4-tert-butylphenyl)methyl]-4-methylpentan-2-amine
CID 63401736
1-(2-chloro-5-methoxypentyl)-4-(trifluoromethyl)benzene
CID 114198195
ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 83194781
2-methyl-N-(2-methylpropyl)-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 55083992
4-methyl-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-amine
CID 105004659
3-[1-chloro-2-[4-(trifluoromethyl)phenyl]ethyl]-2-methylfuran
CID 63543202

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene (CID 63472261) is 1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene is CC(C)C(Cc1ccc(C(F)(F)F)cc1)C(C)Cl.
What is the InChIKey of 1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene?
The InChIKey is BIUDWKLFLRAWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3/c1-9(2)13(10(3)15)8-11-4-6-12(7-5-11)14(16,17)18/h4-7,9-10,13H,8H2,1-3H3.
What are the key properties of 1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene?
1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene has a molecular weight of 278.75 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-chloroethyl)-3-methylbutyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 63472261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).