1-(3-chloro-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene

C13H16ClF — CID 83151393

IUPAC1-(3-chloro-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene
SMILESCC(CCl)(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C13H16ClF/c1-13(9-14,11-5-6-11)8-10-3-2-4-12(15)7-10/h2-4,7,11H,5-6,8-9H2,1H3
InChIKeyNFEXJONTGOIVHZ-UHFFFAOYSA-N
MW226.72 g/mol
LogP4.02
Rot. Bonds4

About 1-(3-chloro-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene

1-(3-chloro-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene (PubChem CID 83151393) has the molecular formula C13H16ClF and a molecular weight of 226.72 g/mol. Its IUPAC name is 1-(3-chloro-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene.

Molecular Properties

Compound Name1-(3-chloro-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene
PubChem CID83151393
Molecular FormulaC13H16ClF
Molecular Weight226.72 g/mol
Exact Mass226.09
IUPAC Name1-(3-chloro-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene
SMILESCC(CCl)(Cc1cccc(F)c1)C1CC1
InChIInChI=1S/C13H16ClF/c1-13(9-14,11-5-6-11)8-10-3-2-4-12(15)7-10/h2-4,7,11H,5-6,8-9H2,1H3
InChIKeyNFEXJONTGOIVHZ-UHFFFAOYSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.72
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

1-chloro-4-(3-chloro-2-cyclopropyl-2-methylpropyl)-2-fluorobenzene
CID 107893302
2-cyclopropyl-3-(3-fluorophenyl)-N-(2-methoxyethyl)-2-methylpropan-1-amine
CID 83159546
1-[3-chloro-2-(chloromethyl)-2-cyclopentylpropyl]-3-fluorobenzene
CID 112571036
2-cyclopentyl-1-(3-fluorophenyl)propan-2-amine
CID 114834091
2-cyclopropyl-3-(3-fluorophenyl)-2-methylpropanoic acid
CID 83153866
azane;1-(2,2-dimethylpropyl)-3-fluorobenzene
CID 174720332
1-[2-(chloromethyl)-2-methylbut-3-enyl]-3-fluorobenzene
CID 102642071
2-(3-ethylcyclohexyl)-1-(3-fluorophenyl)propan-2-ol
CID 114833429
2-(cycloheptylamino)-3-(3-fluorophenyl)-2-methylpropan-1-ol
CID 114834244
1-(3-fluorophenyl)-2-methyl-3-phenylpropan-2-amine
CID 115608470
1-(3-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 60798491
1-(3-chlorophenyl)-3-(3-fluorophenyl)-2-methylpropan-2-amine
CID 114834017

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene?
The IUPAC name of 1-(3-chloro-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene (CID 83151393) is 1-(3-chloro-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene.
What is the SMILES notation for 1-(3-chloro-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene?
The canonical SMILES for 1-(3-chloro-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene is CC(CCl)(Cc1cccc(F)c1)C1CC1.
What is the InChIKey of 1-(3-chloro-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene?
The InChIKey is NFEXJONTGOIVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF/c1-13(9-14,11-5-6-11)8-10-3-2-4-12(15)7-10/h2-4,7,11H,5-6,8-9H2,1H3.
What are the key properties of 1-(3-chloro-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene?
1-(3-chloro-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene has a molecular weight of 226.72 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-2-cyclopropyl-2-methylpropyl)-3-fluorobenzene is sourced from PubChem (CID 83151393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).