1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene

C19H21F3 — CID 91286869

IUPAC1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene
SMILESCCCCCCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H21F3/c1-2-3-4-5-7-15-8-6-9-17(14-15)16-10-12-18(13-11-16)19(20,21)22/h6,8-14H,2-5,7H2,1H3
InChIKeyDFYZQFJBLBYCFO-UHFFFAOYSA-N
MW306.37 g/mol
LogP6.50
Rot. Bonds6

About 1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene

1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 91286869) has the molecular formula C19H21F3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene
PubChem CID91286869
Molecular FormulaC19H21F3
Molecular Weight306.37 g/mol
Exact Mass306.16
IUPAC Name1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene
SMILESCCCCCCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H21F3/c1-2-3-4-5-7-15-8-6-9-17(14-15)16-10-12-18(13-11-16)19(20,21)22/h6,8-14H,2-5,7H2,1H3
InChIKeyDFYZQFJBLBYCFO-UHFFFAOYSA-N
XLogP6.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.37
LogP ≤ 56.50
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

1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1,3-bis[4-[2-(4-hexylphenyl)ethyl]phenyl]benzene
CID 58085021
1,3-bis[4-[2-[4-(4-hexylphenyl)phenyl]ethyl]phenyl]benzene
CID 58085049
1,3-di(tetradecyl)benzene
CID 91053224
acetaldehyde;1-methyl-3-(3-octylphenyl)benzene
CID 142319117
3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 94303681
2-octylazulene
CID 101406191
2-butyl-7-[4-(trifluoromethyl)phenyl]-9H-fluorene
CID 139883468
1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene
CID 23188558
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene (CID 91286869) is 1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene is CCCCCCc1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is DFYZQFJBLBYCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3/c1-2-3-4-5-7-15-8-6-9-17(14-15)16-10-12-18(13-11-16)19(20,21)22/h6,8-14H,2-5,7H2,1H3.
What are the key properties of 1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene?
1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 306.37 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 91286869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).