3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene

C21H28ClFO — CID 70895585

IUPAC3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene
SMILESCc1ccc(C2=CCC(OCC3CCC(C)CC3)CC2)c(Cl)c1F
InChIInChI=1S/C21H28ClFO/c1-14-3-6-16(7-4-14)13-24-18-10-8-17(9-11-18)19-12-5-15(2)21(23)20(19)22/h5,8,12,14,16,18H,3-4,6-7,9-11,13H2,1-2H3
InChIKeyKEBIDKMUKKVYEC-UHFFFAOYSA-N
MW350.91 g/mol
LogP6.57
Rot. Bonds4

About 3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene

3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene (PubChem CID 70895585) has the molecular formula C21H28ClFO and a molecular weight of 350.91 g/mol. Its IUPAC name is 3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene
PubChem CID70895585
Molecular FormulaC21H28ClFO
Molecular Weight350.91 g/mol
Exact Mass350.18
IUPAC Name3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene
SMILESCc1ccc(C2=CCC(OCC3CCC(C)CC3)CC2)c(Cl)c1F
InChIInChI=1S/C21H28ClFO/c1-14-3-6-16(7-4-14)13-24-18-10-8-17(9-11-18)19-12-5-15(2)21(23)20(19)22/h5,8,12,14,16,18H,3-4,6-7,9-11,13H2,1-2H3
InChIKeyKEBIDKMUKKVYEC-UHFFFAOYSA-N
XLogP6.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.91
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene
CID 59257444
1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257379
3-chloro-1-ethoxy-4-(4-ethylcyclohexen-1-yl)-2-fluorobenzene
CID 59257307
2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene
CID 59256977
2-chloro-3-fluoro-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexen-1-yl]-4-propylbenzene
CID 59257044
1-[4-[4-[[4-[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenyl]cyclohex-3-en-1-yl]oxymethyl]cyclohexyl]-2,3-difluorophenyl]propan-1-ol
CID 88893998
1-[4-[4-(cyclopropylmethyl)cyclohexyl]cyclohexen-1-yl]-2,3-difluoro-4-methylbenzene
CID 159834105
3-chloro-2-fluoro-1-methoxy-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257345
1-butoxy-4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-3-chloro-2-fluorobenzene
CID 59257435
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-propylcyclohex-3-en-1-yl)cyclohexen-1-yl]benzene
CID 141281492
2,3-difluoro-1-methyl-4-[(4-methylcyclohexyl)methoxy]benzene;ethane
CID 145011796
3-chloro-1-ethoxy-2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 59257238

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene?
The IUPAC name of 3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene (CID 70895585) is 3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene.
What is the SMILES notation for 3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene?
The canonical SMILES for 3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene is Cc1ccc(C2=CCC(OCC3CCC(C)CC3)CC2)c(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene?
The InChIKey is KEBIDKMUKKVYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFO/c1-14-3-6-16(7-4-14)13-24-18-10-8-17(9-11-18)19-12-5-15(2)21(23)20(19)22/h5,8,12,14,16,18H,3-4,6-7,9-11,13H2,1-2H3.
What are the key properties of 3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene?
3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene has a molecular weight of 350.91 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-1-methyl-4-[4-[(4-methylcyclohexyl)methoxy]cyclohexen-1-yl]benzene is sourced from PubChem (CID 70895585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).