2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene

C32H38ClF3 — CID 139871039

IUPAC2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene
SMILESCCCCCCC1CCC(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C32H38ClF3/c1-2-3-4-5-6-22-7-9-23(10-8-22)11-12-24-14-18-28-27(19-24)17-16-26(32(28)36)15-13-25-20-29(34)31(33)30(35)21-25/h14,16-23H,2-13,15H2,1H3
InChIKeyDNIJARCKJMTFKM-UHFFFAOYSA-N
MW515.10 g/mol
LogP10.41
Rot. Bonds11

About 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene

2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene (PubChem CID 139871039) has the molecular formula C32H38ClF3 and a molecular weight of 515.10 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene.

Molecular Properties

Compound Name2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene
PubChem CID139871039
Molecular FormulaC32H38ClF3
Molecular Weight515.10 g/mol
Exact Mass514.26
IUPAC Name2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene
SMILESCCCCCCC1CCC(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C32H38ClF3/c1-2-3-4-5-6-22-7-9-23(10-8-22)11-12-24-14-18-28-27(19-24)17-16-26(32(28)36)15-13-25-20-29(34)31(33)30(35)21-25/h14,16-23H,2-13,15H2,1H3
InChIKeyDNIJARCKJMTFKM-UHFFFAOYSA-N
XLogP10.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.10
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-2-[2-(4-fluorophenyl)ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139873920
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139870919
1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139872779
2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139872664
1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871006
1-fluoro-2-pentyl-6-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139861477
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-propylcyclohexyl)ethyl]naphthalene
CID 139871845
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856
2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139862364
2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-1-fluoro-6-pentylnaphthalene
CID 139861709
1-fluoro-2-pentyl-6-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]naphthalene
CID 139861681
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139873933

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene?
The IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene (CID 139871039) is 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene.
What is the SMILES notation for 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene?
The canonical SMILES for 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene is CCCCCCC1CCC(CCc2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)CC1.
What is the InChIKey of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene?
The InChIKey is DNIJARCKJMTFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClF3/c1-2-3-4-5-6-22-7-9-23(10-8-22)11-12-24-14-18-28-27(19-24)17-16-26(32(28)36)15-13-25-20-29(34)31(33)30(35)21-25/h14,16-23H,2-13,15H2,1H3.
What are the key properties of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene?
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene has a molecular weight of 515.10 g/mol, XLogP of 10.41, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene is sourced from PubChem (CID 139871039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).