1,2,3-trifluoro-5-[4-(5-methylheptan-2-yl)cyclohexyl]benzene

C20H29F3 — CID 165378015

IUPAC1,2,3-trifluoro-5-[4-(5-methylheptan-2-yl)cyclohexyl]benzene
SMILESCCC(C)CCC(C)C1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C20H29F3/c1-4-13(2)5-6-14(3)15-7-9-16(10-8-15)17-11-18(21)20(23)19(22)12-17/h11-16H,4-10H2,1-3H3
InChIKeyYOJZVFSIHZFZDY-UHFFFAOYSA-N
MW326.45 g/mol
LogP6.84
Rot. Bonds6

About 1,2,3-trifluoro-5-[4-(5-methylheptan-2-yl)cyclohexyl]benzene

1,2,3-trifluoro-5-[4-(5-methylheptan-2-yl)cyclohexyl]benzene (PubChem CID 165378015) has the molecular formula C20H29F3 and a molecular weight of 326.45 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-(5-methylheptan-2-yl)cyclohexyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[4-(5-methylheptan-2-yl)cyclohexyl]benzene
PubChem CID165378015
Molecular FormulaC20H29F3
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC Name1,2,3-trifluoro-5-[4-(5-methylheptan-2-yl)cyclohexyl]benzene
SMILESCCC(C)CCC(C)C1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C20H29F3/c1-4-13(2)5-6-14(3)15-7-9-16(10-8-15)17-11-18(21)20(23)19(22)12-17/h11-16H,4-10H2,1-3H3
InChIKeyYOJZVFSIHZFZDY-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.45
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-5-[4-[2-[4-(3-methylpentyl)cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethyl)benzene
CID 22373797
2-fluoro-4-(4-pentan-2-ylcyclohexyl)-1-(trifluoromethyl)benzene
CID 162555914
4-[4-[4-(3,6-dimethyloctyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 144971677
1,2-difluoro-4-[4-[4-(5-methylhexan-2-yl)cyclohexyl]phenyl]benzene
CID 145223046
1-[4-[2-(4-ethylcyclohexyl)propyl]cyclohexyl]-3,5-difluorobenzene
CID 139710926
5-[4-(3-ethylcyclobutyl)cyclohexyl]-1,2,3-trifluorobenzene
CID 67788915
1,3-difluoro-2-hexan-2-yloxy-5-(4-propan-2-ylcyclohexyl)benzene
CID 143772778
1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
5-[4-[2-(4-ethylcyclohexyl)propyl]cyclohexyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 139710881
1,3-difluoro-5-[4-[2-(4-propylcyclohexyl)propyl]cyclohexyl]benzene
CID 139710805
1,2,3-trifluoro-5-[4-[(1E,3E)-hexa-1,3-dienyl]cyclohexyl]benzene
CID 19967704
1,2,3-trifluoro-5-[2-(4-propylcyclohexyl)propyl]benzene
CID 139691879

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[4-(5-methylheptan-2-yl)cyclohexyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[4-(5-methylheptan-2-yl)cyclohexyl]benzene (CID 165378015) is 1,2,3-trifluoro-5-[4-(5-methylheptan-2-yl)cyclohexyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[4-(5-methylheptan-2-yl)cyclohexyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[4-(5-methylheptan-2-yl)cyclohexyl]benzene is CCC(C)CCC(C)C1CCC(c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[4-(5-methylheptan-2-yl)cyclohexyl]benzene?
The InChIKey is YOJZVFSIHZFZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3/c1-4-13(2)5-6-14(3)15-7-9-16(10-8-15)17-11-18(21)20(23)19(22)12-17/h11-16H,4-10H2,1-3H3.
What are the key properties of 1,2,3-trifluoro-5-[4-(5-methylheptan-2-yl)cyclohexyl]benzene?
1,2,3-trifluoro-5-[4-(5-methylheptan-2-yl)cyclohexyl]benzene has a molecular weight of 326.45 g/mol, XLogP of 6.84, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[4-(5-methylheptan-2-yl)cyclohexyl]benzene is sourced from PubChem (CID 165378015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).