4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene

C12H13ClF4O — CID 114198198

IUPAC4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene
SMILESCOCCCC(Cl)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF4O/c1-18-6-2-3-10(13)8-4-5-11(14)9(7-8)12(15,16)17/h4-5,7,10H,2-3,6H2,1H3
InChIKeyRTESZSMMODVOAY-UHFFFAOYSA-N
MW284.68 g/mol
LogP4.55
Rot. Bonds5

About 4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene

4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene (PubChem CID 114198198) has the molecular formula C12H13ClF4O and a molecular weight of 284.68 g/mol. Its IUPAC name is 4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene
PubChem CID114198198
Molecular FormulaC12H13ClF4O
Molecular Weight284.68 g/mol
Exact Mass284.06
IUPAC Name4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene
SMILESCOCCCC(Cl)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF4O/c1-18-6-2-3-10(13)8-4-5-11(14)9(7-8)12(15,16)17/h4-5,7,10H,2-3,6H2,1H3
InChIKeyRTESZSMMODVOAY-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.68
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]butanoic acid
CID 103440305
4-[chloro-(4-fluoro-3-methylphenyl)methyl]-1-fluoro-2-(trifluoromethyl)benzene
CID 79721901
1-(4-chlorophenyl)-4-methoxybutan-1-amine
CID 62607559
1-[4-fluoro-3-(trifluoromethyl)phenyl]butan-1-amine
CID 77277521
(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171202599
1-fluoro-4-[(2R)-3-methylbutan-2-yl]-2-(trifluoromethyl)benzene
CID 71056767
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171222149
(1R)-2-fluoro-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethanamine
CID 131481827
2-amino-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxybutan-1-one
CID 107290956
4-methoxy-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 65091791
1-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethoxy-N-methylethanamine
CID 107289120
(1S)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpentan-1-amine;hydrochloride
CID 171222184

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene (CID 114198198) is 4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene is COCCCC(Cl)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene?
The InChIKey is RTESZSMMODVOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF4O/c1-18-6-2-3-10(13)8-4-5-11(14)9(7-8)12(15,16)17/h4-5,7,10H,2-3,6H2,1H3.
What are the key properties of 4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene?
4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene has a molecular weight of 284.68 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-4-methoxybutyl)-1-fluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 114198198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).