1-(3-chloro-4-methylpentyl)-4-fluorobenzene

C12H16ClF — CID 63460750

IUPAC1-(3-chloro-4-methylpentyl)-4-fluorobenzene
SMILESCC(C)C(Cl)CCc1ccc(F)cc1
InChIInChI=1S/C12H16ClF/c1-9(2)12(13)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,9,12H,5,8H2,1-2H3
InChIKeyWZMIHBUKRMNWLS-UHFFFAOYSA-N
MW214.71 g/mol
LogP4.02
Rot. Bonds4

About 1-(3-chloro-4-methylpentyl)-4-fluorobenzene

1-(3-chloro-4-methylpentyl)-4-fluorobenzene (PubChem CID 63460750) has the molecular formula C12H16ClF and a molecular weight of 214.71 g/mol. Its IUPAC name is 1-(3-chloro-4-methylpentyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(3-chloro-4-methylpentyl)-4-fluorobenzene
PubChem CID63460750
Molecular FormulaC12H16ClF
Molecular Weight214.71 g/mol
Exact Mass214.09
IUPAC Name1-(3-chloro-4-methylpentyl)-4-fluorobenzene
SMILESCC(C)C(Cl)CCc1ccc(F)cc1
InChIInChI=1S/C12H16ClF/c1-9(2)12(13)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,9,12H,5,8H2,1-2H3
InChIKeyWZMIHBUKRMNWLS-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.71
LogP ≤ 54.02
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

[(2R)-4-(4-fluorophenyl)butan-2-yl]azanium
CID 7449312
1-fluoro-4-(3-iodobutyl)benzene
CID 162353142
1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene
CID 139900232
4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene
CID 63461673
(2R)-4-(4-fluorophenyl)-N-methylbutan-2-amine
CID 42077676
1-(2-azidoethyl)-4-fluorobenzene
CID 59667428
1-(3-chloro-2-methylpentyl)-4-fluorobenzene
CID 63559740
1-fluoro-4-propylbenzene
CID 2737505
4-(4-fluorophenyl)-1-(propan-2-ylamino)butan-2-ol
CID 112517961
2-[2-(4-fluorophenyl)ethyl]guanidine
CID 7176009
5-fluoro-2-[4-(4-fluorophenyl)butan-2-yl]-1,3-dihydroisoindole
CID 123887451
N-benzyl-4-(4-fluorophenyl)butan-2-amine
CID 21331650

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylpentyl)-4-fluorobenzene?
The IUPAC name of 1-(3-chloro-4-methylpentyl)-4-fluorobenzene (CID 63460750) is 1-(3-chloro-4-methylpentyl)-4-fluorobenzene.
What is the SMILES notation for 1-(3-chloro-4-methylpentyl)-4-fluorobenzene?
The canonical SMILES for 1-(3-chloro-4-methylpentyl)-4-fluorobenzene is CC(C)C(Cl)CCc1ccc(F)cc1.
What is the InChIKey of 1-(3-chloro-4-methylpentyl)-4-fluorobenzene?
The InChIKey is WZMIHBUKRMNWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF/c1-9(2)12(13)8-5-10-3-6-11(14)7-4-10/h3-4,6-7,9,12H,5,8H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methylpentyl)-4-fluorobenzene?
1-(3-chloro-4-methylpentyl)-4-fluorobenzene has a molecular weight of 214.71 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylpentyl)-4-fluorobenzene is sourced from PubChem (CID 63460750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).