1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane

C14H17Cl2F — CID 103050549

IUPAC1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane
SMILESFc1ccc(Cl)cc1CC1CCCCC(Cl)C1
InChIInChI=1S/C14H17Cl2F/c15-12-4-2-1-3-10(8-12)7-11-9-13(16)5-6-14(11)17/h5-6,9-10,12H,1-4,7-8H2
InChIKeyAUZIGKIQDCADJH-UHFFFAOYSA-N
MW275.19 g/mol
LogP5.21
Rot. Bonds2

About 1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane

1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane (PubChem CID 103050549) has the molecular formula C14H17Cl2F and a molecular weight of 275.19 g/mol. Its IUPAC name is 1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane.

Molecular Properties

Compound Name1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane
PubChem CID103050549
Molecular FormulaC14H17Cl2F
Molecular Weight275.19 g/mol
Exact Mass274.07
IUPAC Name1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane
SMILESFc1ccc(Cl)cc1CC1CCCCC(Cl)C1
InChIInChI=1S/C14H17Cl2F/c15-12-4-2-1-3-10(8-12)7-11-9-13(16)5-6-14(11)17/h5-6,9-10,12H,1-4,7-8H2
InChIKeyAUZIGKIQDCADJH-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.19
LogP ≤ 55.21
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-3-[(2,4-dichlorophenyl)methyl]cycloheptane
CID 64507512
3-[(5-chloro-2-fluorophenyl)methyl]cyclohexan-1-amine
CID 103050406
3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-ol
CID 103050503
1-chloro-3-[(2,6-dichlorophenyl)methyl]cycloheptane
CID 64509532
1-bromo-2-[(3-chlorocyclohexyl)methyl]-4-fluorobenzene
CID 64515684
3-[(2,5-difluorophenyl)methyl]cycloheptan-1-ol
CID 64515583
3-[(4-chloro-2-fluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 114860029
3-chloro-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutan-1-amine
CID 103050005
3-[(5-chloro-2-fluorophenyl)methyl]cyclopentan-1-one
CID 103050383
3-[(2,4-dichlorophenyl)methyl]cycloheptan-1-amine
CID 64505554
1-(5-chloro-2-fluorophenyl)-4-cyclohexylbutan-2-amine
CID 103052907
2-(5-chloro-2-fluorophenyl)-1-cyclohexylethanone
CID 103047938

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane?
The IUPAC name of 1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane (CID 103050549) is 1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane.
What is the SMILES notation for 1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane?
The canonical SMILES for 1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane is Fc1ccc(Cl)cc1CC1CCCCC(Cl)C1.
What is the InChIKey of 1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane?
The InChIKey is AUZIGKIQDCADJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2F/c15-12-4-2-1-3-10(8-12)7-11-9-13(16)5-6-14(11)17/h5-6,9-10,12H,1-4,7-8H2.
What are the key properties of 1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane?
1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane has a molecular weight of 275.19 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(5-chloro-2-fluorophenyl)methyl]cycloheptane is sourced from PubChem (CID 103050549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).