1-chloro-2-[(4-fluoro-2-methylphenyl)methyl]cycloheptane

C15H20ClF — CID 114348646

IUPAC1-chloro-2-[(4-fluoro-2-methylphenyl)methyl]cycloheptane
SMILESCc1cc(F)ccc1CC1CCCCCC1Cl
InChIInChI=1S/C15H20ClF/c1-11-9-14(17)8-7-12(11)10-13-5-3-2-4-6-15(13)16/h7-9,13,15H,2-6,10H2,1H3
InChIKeyWDWOMRBAORBDPL-UHFFFAOYSA-N
MW254.78 g/mol
LogP4.86
Rot. Bonds2

About 1-chloro-2-[(4-fluoro-2-methylphenyl)methyl]cycloheptane

1-chloro-2-[(4-fluoro-2-methylphenyl)methyl]cycloheptane (PubChem CID 114348646) has the molecular formula C15H20ClF and a molecular weight of 254.78 g/mol. Its IUPAC name is 1-chloro-2-[(4-fluoro-2-methylphenyl)methyl]cycloheptane.

Molecular Properties

Compound Name1-chloro-2-[(4-fluoro-2-methylphenyl)methyl]cycloheptane
PubChem CID114348646
Molecular FormulaC15H20ClF
Molecular Weight254.78 g/mol
Exact Mass254.12
IUPAC Name1-chloro-2-[(4-fluoro-2-methylphenyl)methyl]cycloheptane
SMILESCc1cc(F)ccc1CC1CCCCCC1Cl
InChIInChI=1S/C15H20ClF/c1-11-9-14(17)8-7-12(11)10-13-5-3-2-4-6-15(13)16/h7-9,13,15H,2-6,10H2,1H3
InChIKeyWDWOMRBAORBDPL-UHFFFAOYSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.78
LogP ≤ 54.86
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-[(2,5-difluorophenyl)methyl]cycloheptane
CID 55219699
[2-[(4-fluoro-2-methylphenyl)methyl]cyclohexyl]methanamine
CID 114350126
1-[(3-chloro-2-methylcyclopentyl)methyl]-4-fluoro-2-methylbenzene
CID 114349477
N-[[2-[(4-fluoro-2-methylphenyl)methyl]cycloheptyl]methyl]propan-2-amine
CID 114350172
1-chloro-2-[(2-chlorocyclopentyl)methyl]-4-fluorobenzene
CID 102619676
2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]cyclohexan-1-amine
CID 114349118
2-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-N-methylcyclohexan-1-amine
CID 102637410
4-chloro-1-[(2-chlorocyclohexyl)methyl]-2-fluorobenzene
CID 114857906
4-bromo-1-[(2-chlorocyclohexyl)methyl]-2-fluorobenzene
CID 63459847
3-[(4-fluoro-2-methylphenyl)methyl]-2-methylcyclopentan-1-amine
CID 114349423
[2-[(5-fluoro-2-methylphenyl)methyl]cyclohexyl]methanamine
CID 105376265
4-[(4-fluoro-2-methylphenyl)methyl]thiolan-3-amine
CID 114346511

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(4-fluoro-2-methylphenyl)methyl]cycloheptane?
The IUPAC name of 1-chloro-2-[(4-fluoro-2-methylphenyl)methyl]cycloheptane (CID 114348646) is 1-chloro-2-[(4-fluoro-2-methylphenyl)methyl]cycloheptane.
What is the SMILES notation for 1-chloro-2-[(4-fluoro-2-methylphenyl)methyl]cycloheptane?
The canonical SMILES for 1-chloro-2-[(4-fluoro-2-methylphenyl)methyl]cycloheptane is Cc1cc(F)ccc1CC1CCCCCC1Cl.
What is the InChIKey of 1-chloro-2-[(4-fluoro-2-methylphenyl)methyl]cycloheptane?
The InChIKey is WDWOMRBAORBDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF/c1-11-9-14(17)8-7-12(11)10-13-5-3-2-4-6-15(13)16/h7-9,13,15H,2-6,10H2,1H3.
What are the key properties of 1-chloro-2-[(4-fluoro-2-methylphenyl)methyl]cycloheptane?
1-chloro-2-[(4-fluoro-2-methylphenyl)methyl]cycloheptane has a molecular weight of 254.78 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(4-fluoro-2-methylphenyl)methyl]cycloheptane is sourced from PubChem (CID 114348646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).