1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene

C30H42F2 — CID 139863384

IUPAC1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene
SMILESCCCCCC1CCC(C2CCC(c3cc4ccc(CCC)cc4c(F)c3F)CC2)CC1
InChIInChI=1S/C30H42F2/c1-3-5-6-8-21-9-12-23(13-10-21)24-15-17-25(18-16-24)28-20-26-14-11-22(7-4-2)19-27(26)29(31)30(28)32/h11,14,19-21,23-25H,3-10,12-13,15-18H2,1-2H3
InChIKeyKTPVQSVCKNHUFD-UHFFFAOYSA-N
MW440.66 g/mol
LogP9.73
Rot. Bonds8

About 1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene

1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene (PubChem CID 139863384) has the molecular formula C30H42F2 and a molecular weight of 440.66 g/mol. Its IUPAC name is 1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene.

Molecular Properties

Compound Name1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene
PubChem CID139863384
Molecular FormulaC30H42F2
Molecular Weight440.66 g/mol
Exact Mass440.33
IUPAC Name1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene
SMILESCCCCCC1CCC(C2CCC(c3cc4ccc(CCC)cc4c(F)c3F)CC2)CC1
InChIInChI=1S/C30H42F2/c1-3-5-6-8-21-9-12-23(13-10-21)24-15-17-25(18-16-24)28-20-26-14-11-22(7-4-2)19-27(26)29(31)30(28)32/h11,14,19-21,23-25H,3-10,12-13,15-18H2,1-2H3
InChIKeyKTPVQSVCKNHUFD-UHFFFAOYSA-N
XLogP9.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.66
LogP ≤ 59.73
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

3-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1,2-difluoro-7-propylnaphthalene
CID 139863228
1,2-difluoro-3-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-7-propylnaphthalene
CID 139860799
1,2-difluoro-7-methoxy-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863125
7-ethoxy-1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863036
1,2-difluoro-7-methoxy-3-(4-pentylcyclohexyl)naphthalene
CID 139864071
1,2-difluoro-3-[4-[2-[4-[(E)-pent-1-enyl]cyclohexyl]ethyl]cyclohexyl]-7-pentylnaphthalene
CID 139860614
7-ethyl-3-[4-(4-ethylcyclohexyl)cyclohexyl]-1,2-difluoronaphthalene
CID 139863954
1,2-difluoro-7-pentyl-3-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139863451
1,2-difluoro-3-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)naphthalene
CID 142649684
1-fluoro-6-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexyl]naphthalene
CID 139863294
1-fluoro-2-methoxy-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139863128
3-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1,2-difluoro-7-propylnaphthalene
CID 139861865

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene?
The IUPAC name of 1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene (CID 139863384) is 1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene.
What is the SMILES notation for 1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene?
The canonical SMILES for 1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene is CCCCCC1CCC(C2CCC(c3cc4ccc(CCC)cc4c(F)c3F)CC2)CC1.
What is the InChIKey of 1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene?
The InChIKey is KTPVQSVCKNHUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F2/c1-3-5-6-8-21-9-12-23(13-10-21)24-15-17-25(18-16-24)28-20-26-14-11-22(7-4-2)19-27(26)29(31)30(28)32/h11,14,19-21,23-25H,3-10,12-13,15-18H2,1-2H3.
What are the key properties of 1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene?
1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene has a molecular weight of 440.66 g/mol, XLogP of 9.73, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-[4-(4-pentylcyclohexyl)cyclohexyl]-7-propylnaphthalene is sourced from PubChem (CID 139863384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).