1-chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene

C15H19ClFIO — CID 18332055

IUPAC1-chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene
SMILESCCCOC1CCC(c2cc(F)c(I)c(Cl)c2)CC1
InChIInChI=1S/C15H19ClFIO/c1-2-7-19-12-5-3-10(4-6-12)11-8-13(16)15(18)14(17)9-11/h8-10,12H,2-7H2,1H3
InChIKeyUABXLBAZSVNEGU-UHFFFAOYSA-N
MW396.67 g/mol
LogP5.54
Rot. Bonds4

About 1-chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene

1-chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene (PubChem CID 18332055) has the molecular formula C15H19ClFIO and a molecular weight of 396.67 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene
PubChem CID18332055
Molecular FormulaC15H19ClFIO
Molecular Weight396.67 g/mol
Exact Mass396.02
IUPAC Name1-chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene
SMILESCCCOC1CCC(c2cc(F)c(I)c(Cl)c2)CC1
InChIInChI=1S/C15H19ClFIO/c1-2-7-19-12-5-3-10(4-6-12)11-8-13(16)15(18)14(17)9-11/h8-10,12H,2-7H2,1H3
InChIKeyUABXLBAZSVNEGU-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.67
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-Chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene
CID 15538324
1-Chloro-3-fluoro-5-(4-propoxycyclohexyl)benzene
CID 18332041
1-Chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene
CID 18344081
1-Chloro-2-fluoro-4-[4-(4-methoxybutyl)cyclohexyl]benzene
CID 20084045
1-Chloro-4-[4-(2-ethoxyethyl)cyclohexyl]-2-fluorobenzene
CID 20084057
1-Chloro-4-[4-(3-ethoxypropyl)cyclohexyl]-2-fluorobenzene
CID 20084058
1-Chloro-4-[4-(4-ethoxybutyl)cyclohexyl]-2-fluorobenzene
CID 20084102
1-Chloro-2-fluoro-4-[4-(2-methoxyethyl)cyclohexyl]benzene
CID 20084111
1-Chloro-2-fluoro-4-[4-(2-propoxyethyl)cyclohexyl]benzene
CID 20084119
1-Chloro-2-fluoro-4-[4-(3-propoxypropyl)cyclohexyl]benzene
CID 20084124
2-[Chloro(difluoro)methyl]-5-(4-ethoxycyclohexyl)-1,3-difluorobenzene
CID 20654136
1-Chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene
CID 21025404

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene?
The IUPAC name of 1-chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene (CID 18332055) is 1-chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene is CCCOC1CCC(c2cc(F)c(I)c(Cl)c2)CC1.
What is the InChIKey of 1-chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene?
The InChIKey is UABXLBAZSVNEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFIO/c1-2-7-19-12-5-3-10(4-6-12)11-8-13(16)15(18)14(17)9-11/h8-10,12H,2-7H2,1H3.
What are the key properties of 1-chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene?
1-chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene has a molecular weight of 396.67 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene is sourced from PubChem (CID 18332055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).