1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene

C12H14ClF3 — CID 64665255

IUPAC1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene
SMILESCC(CCl)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14ClF3/c1-9(8-13)5-6-10-3-2-4-11(7-10)12(14,15)16/h2-4,7,9H,5-6,8H2,1H3
InChIKeySOXRLNNZZAHAKV-UHFFFAOYSA-N
MW250.69 g/mol
LogP4.51
Rot. Bonds4

About 1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene

1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene (PubChem CID 64665255) has the molecular formula C12H14ClF3 and a molecular weight of 250.69 g/mol. Its IUPAC name is 1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene
PubChem CID64665255
Molecular FormulaC12H14ClF3
Molecular Weight250.69 g/mol
Exact Mass250.07
IUPAC Name1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene
SMILESCC(CCl)CCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14ClF3/c1-9(8-13)5-6-10-3-2-4-11(7-10)12(14,15)16/h2-4,7,9H,5-6,8H2,1H3
InChIKeySOXRLNNZZAHAKV-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 54.51
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-(3,7-dimethyloctyl)-3-(trifluoromethyl)benzene
CID 177308905
2-methyl-N-(2-methylpropyl)-4-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 64665232
1-[3-(trifluoromethyl)phenyl]hexan-3-ol
CID 55134975
sodium 1-hydroxy-3-[3-(trifluoromethyl)phenyl]propane-1-sulfonate
CID 134860445
N-propyl-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 60996965
4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 66089921
(2R)-1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 58689696
tris(3-methylbutyl)-[[3-(trifluoromethyl)phenyl]methyl]azanium
CID 13080634
1-(1-chloropropan-2-yl)-3-(trifluoromethyl)benzene
CID 12697049
N-methyl-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 23512860
2-[3-(trifluoromethyl)phenyl]ethyl hypochlorite
CID 70887141
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene (CID 64665255) is 1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene is CC(CCl)CCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene?
The InChIKey is SOXRLNNZZAHAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3/c1-9(8-13)5-6-10-3-2-4-11(7-10)12(14,15)16/h2-4,7,9H,5-6,8H2,1H3.
What are the key properties of 1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene?
1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene has a molecular weight of 250.69 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 64665255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).