1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene

C17H17Cl2F — CID 63431072

IUPAC1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene
SMILESCC(C)Cc1ccc(C(Cl)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H17Cl2F/c1-11(2)10-12-6-8-13(9-7-12)17(19)16-14(18)4-3-5-15(16)20/h3-9,11,17H,10H2,1-2H3
InChIKeyDVPLVZUYFITYMV-UHFFFAOYSA-N
MW311.23 g/mol
LogP6.01
Rot. Bonds4

About 1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene

1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene (PubChem CID 63431072) has the molecular formula C17H17Cl2F and a molecular weight of 311.23 g/mol. Its IUPAC name is 1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene
PubChem CID63431072
Molecular FormulaC17H17Cl2F
Molecular Weight311.23 g/mol
Exact Mass310.07
IUPAC Name1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene
SMILESCC(C)Cc1ccc(C(Cl)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H17Cl2F/c1-11(2)10-12-6-8-13(9-7-12)17(19)16-14(18)4-3-5-15(16)20/h3-9,11,17H,10H2,1-2H3
InChIKeyDVPLVZUYFITYMV-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.23
LogP ≤ 56.01
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-[chloro-(2-fluorophenyl)methyl]-4-(2-methylpropyl)benzene
CID 63430622
1,3-dichloro-2-[chloro-(4-ethylphenyl)methyl]benzene
CID 63431626
1-(2-chloro-6-fluorophenyl)-2-(4-chlorophenyl)ethanol
CID 63016942
2,4-dichloro-1-[chloro-[4-(2-methylpropyl)phenyl]methyl]benzene
CID 63430749
1-chloro-2-[1-chloro-2-(4-methoxyphenyl)ethyl]-3-fluorobenzene
CID 63520420
2-[bromo-(4-ethylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 55199917
2-(3-chloro-2-fluorophenyl)-1-[4-(2-methylpropyl)phenyl]ethanol
CID 102856962
1-(2,6-dichlorophenyl)-2-(4-propan-2-ylphenyl)ethanol
CID 65150451
2-bromo-4-[chloro-(2-chloro-6-fluorophenyl)methyl]-1-fluorobenzene
CID 79743561
4-bromo-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-1-fluorobenzene
CID 63430619
1-(2-chloro-6-fluorophenyl)ethanamine
CID 53394777
2,3-dichloro-N-[2-[4-(2-methylpropyl)phenyl]propyl]aniline
CID 54852650

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene?
The IUPAC name of 1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene (CID 63431072) is 1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene.
What is the SMILES notation for 1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene?
The canonical SMILES for 1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene is CC(C)Cc1ccc(C(Cl)c2c(F)cccc2Cl)cc1.
What is the InChIKey of 1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene?
The InChIKey is DVPLVZUYFITYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F/c1-11(2)10-12-6-8-13(9-7-12)17(19)16-14(18)4-3-5-15(16)20/h3-9,11,17H,10H2,1-2H3.
What are the key properties of 1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene?
1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene has a molecular weight of 311.23 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[chloro-[4-(2-methylpropyl)phenyl]methyl]-3-fluorobenzene is sourced from PubChem (CID 63431072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).