1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane

C14H17ClF2 — CID 55219699

IUPAC1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane
SMILESFc1ccc(F)c(CC2CCCCCC2Cl)c1
InChIInChI=1S/C14H17ClF2/c15-13-5-3-1-2-4-10(13)8-11-9-12(16)6-7-14(11)17/h6-7,9-10,13H,1-5,8H2
InChIKeyUEZCNVUPRHENSH-UHFFFAOYSA-N
MW258.74 g/mol
LogP4.70
Rot. Bonds2

About 1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane

1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane (PubChem CID 55219699) has the molecular formula C14H17ClF2 and a molecular weight of 258.74 g/mol. Its IUPAC name is 1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane.

Molecular Properties

Compound Name1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane
PubChem CID55219699
Molecular FormulaC14H17ClF2
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane
SMILESFc1ccc(F)c(CC2CCCCCC2Cl)c1
InChIInChI=1S/C14H17ClF2/c15-13-5-3-1-2-4-10(13)8-11-9-12(16)6-7-14(11)17/h6-7,9-10,13H,1-5,8H2
InChIKeyUEZCNVUPRHENSH-UHFFFAOYSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 54.70
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-[(4-fluoro-2-methylphenyl)methyl]cycloheptane
CID 114348646
1-chloro-2-[(2-chlorocyclopentyl)methyl]-4-fluorobenzene
CID 102619676
2-[(2-bromocyclohexyl)methyl]-1,4-difluorobenzene
CID 63472389
4-chloro-1-[(2-chlorocyclohexyl)methyl]-2-fluorobenzene
CID 114857906
2-[(2-chloro-5-propan-2-ylcyclohexyl)methyl]-1,4-difluorobenzene
CID 63472251
4-bromo-1-[(2-chlorocyclohexyl)methyl]-2-fluorobenzene
CID 63459847
2-(chloromethyl)-N-[(2,5-difluorophenyl)methyl]cyclohexan-1-amine
CID 106365209
3-[(2,5-difluorophenyl)methyl]-2-methylcyclopentan-1-amine
CID 64910057
2-[(2-chloro-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 102616731
N-[(2,5-difluorophenyl)methyl]-2-ethylcyclohexan-1-amine
CID 43709240
3-[(2,5-difluorophenyl)methyl]cycloheptan-1-ol
CID 64515583
N-[[2-[(5-chloro-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-2-amine
CID 103051836

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane?
The IUPAC name of 1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane (CID 55219699) is 1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane.
What is the SMILES notation for 1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane?
The canonical SMILES for 1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane is Fc1ccc(F)c(CC2CCCCCC2Cl)c1.
What is the InChIKey of 1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane?
The InChIKey is UEZCNVUPRHENSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF2/c15-13-5-3-1-2-4-10(13)8-11-9-12(16)6-7-14(11)17/h6-7,9-10,13H,1-5,8H2.
What are the key properties of 1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane?
1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane has a molecular weight of 258.74 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(2,5-difluorophenyl)methyl]cycloheptane is sourced from PubChem (CID 55219699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).