1-chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene

C17H24ClFO — CID 21025404

IUPAC1-chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene
SMILESCOC1(Cc2cccc(Cl)c2F)CCC(C(C)C)CC1
InChIInChI=1S/C17H24ClFO/c1-12(2)13-7-9-17(20-3,10-8-13)11-14-5-4-6-15(18)16(14)19/h4-6,12-13H,7-11H2,1-3H3
InChIKeyBHPLUEIKASETIV-UHFFFAOYSA-N
MW298.83 g/mol
LogP5.25
Rot. Bonds4

About 1-chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene

1-chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene (PubChem CID 21025404) has the molecular formula C17H24ClFO and a molecular weight of 298.83 g/mol. Its IUPAC name is 1-chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene
PubChem CID21025404
Molecular FormulaC17H24ClFO
Molecular Weight298.83 g/mol
Exact Mass298.15
IUPAC Name1-chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene
SMILESCOC1(Cc2cccc(Cl)c2F)CCC(C(C)C)CC1
InChIInChI=1S/C17H24ClFO/c1-12(2)13-7-9-17(20-3,10-8-13)11-14-5-4-6-15(18)16(14)19/h4-6,12-13H,7-11H2,1-3H3
InChIKeyBHPLUEIKASETIV-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.83
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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-3-fluoro-2-iodo-5-(4-propoxycyclohexyl)benzene
CID 18332055
1-Chloro-4-[2-[4-(4-ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-2-fluorobenzene
CID 18344081
4-[[4-(4-But-3-enylcyclohexyl)cyclohexyl]oxymethyl]-2-chloro-1-fluorobenzene
CID 19380363
2-Chloro-1-fluoro-4-[[4-(4-pent-4-enylcyclohexyl)cyclohexyl]oxymethyl]benzene
CID 19380546
1-Chloro-2-fluoro-4-[4-(4-methoxybutyl)cyclohexyl]benzene
CID 20084045
1-Chloro-2-fluoro-4-[4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl]benzene
CID 20084047
1-Chloro-4-[4-(2-ethoxyethyl)cyclohexyl]-2-fluorobenzene
CID 20084057
1-Chloro-4-[4-(3-ethoxypropyl)cyclohexyl]-2-fluorobenzene
CID 20084058
1-Chloro-2-fluoro-4-[4-[4-(4-methoxybutyl)cyclohexyl]cyclohexyl]benzene
CID 20084059
1-Chloro-4-[4-[4-(4-ethoxybutyl)cyclohexyl]cyclohexyl]-2-fluorobenzene
CID 20084068

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene?
The IUPAC name of 1-chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene (CID 21025404) is 1-chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene is COC1(Cc2cccc(Cl)c2F)CCC(C(C)C)CC1.
What is the InChIKey of 1-chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene?
The InChIKey is BHPLUEIKASETIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFO/c1-12(2)13-7-9-17(20-3,10-8-13)11-14-5-4-6-15(18)16(14)19/h4-6,12-13H,7-11H2,1-3H3.
What are the key properties of 1-chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene?
1-chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene has a molecular weight of 298.83 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-3-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene is sourced from PubChem (CID 21025404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).