2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene

C24H27ClF2 — CID 59256977

IUPAC2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene
SMILESCCCCCC1CC=C(c2ccc(-c3ccc(C)c(F)c3Cl)c(F)c2)CC1
InChIInChI=1S/C24H27ClF2/c1-3-4-5-6-17-8-10-18(11-9-17)19-12-14-20(22(26)15-19)21-13-7-16(2)24(27)23(21)25/h7,10,12-15,17H,3-6,8-9,11H2,1-2H3
InChIKeyMTPBOVVRCSCOPR-UHFFFAOYSA-N
MW388.93 g/mol
LogP8.36
Rot. Bonds6

About 2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene

2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene (PubChem CID 59256977) has the molecular formula C24H27ClF2 and a molecular weight of 388.93 g/mol. Its IUPAC name is 2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene.

Molecular Properties

Compound Name2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene
PubChem CID59256977
Molecular FormulaC24H27ClF2
Molecular Weight388.93 g/mol
Exact Mass388.18
IUPAC Name2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene
SMILESCCCCCC1CC=C(c2ccc(-c3ccc(C)c(F)c3Cl)c(F)c2)CC1
InChIInChI=1S/C24H27ClF2/c1-3-4-5-6-17-8-10-18(11-9-17)19-12-14-20(22(26)15-19)21-13-7-16(2)24(27)23(21)25/h7,10,12-15,17H,3-6,8-9,11H2,1-2H3
InChIKeyMTPBOVVRCSCOPR-UHFFFAOYSA-N
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.93
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-methylbenzene
CID 67731127
1-butyl-3-chloro-2-fluoro-4-[4-[4-(4-pentylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 59257363
1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]benzene
CID 59609819
1-(4-heptylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538103
1-(4-decylcyclohexen-1-yl)-4-(4-hexylcyclohexen-1-yl)benzene
CID 20538384
3-chloro-2-fluoro-1-(4-methoxyphenyl)-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257432
1-butyl-3-chloro-2-fluoro-4-(4-pentylcyclohexen-1-yl)benzene
CID 59257379
2-fluoro-1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 70498877
2-chloro-3-fluoro-1-(4-heptylcyclohexen-1-yl)-4-methoxybenzene
CID 59257444
4-bromo-2-fluoro-1-(4-pentylcyclohexen-1-yl)benzene
CID 58687490
2,3-difluoro-1-[4-[3-fluoro-4-(4-heptylcyclohexen-1-yl)phenyl]phenyl]-4-octylbenzene
CID 67731546
1-(4-hexylcyclohexen-1-yl)-4-[4-(4-propylcyclohexen-1-yl)phenyl]benzene
CID 20538280

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene?
The IUPAC name of 2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene (CID 59256977) is 2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene.
What is the SMILES notation for 2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene?
The canonical SMILES for 2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene is CCCCCC1CC=C(c2ccc(-c3ccc(C)c(F)c3Cl)c(F)c2)CC1.
What is the InChIKey of 2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene?
The InChIKey is MTPBOVVRCSCOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF2/c1-3-4-5-6-17-8-10-18(11-9-17)19-12-14-20(22(26)15-19)21-13-7-16(2)24(27)23(21)25/h7,10,12-15,17H,3-6,8-9,11H2,1-2H3.
What are the key properties of 2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene?
2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene has a molecular weight of 388.93 g/mol, XLogP of 8.36, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-fluoro-1-[2-fluoro-4-(4-pentylcyclohexen-1-yl)phenyl]-4-methylbenzene is sourced from PubChem (CID 59256977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).