1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene

C18H18ClF3 — CID 146987914

IUPAC1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene
SMILESCCCCCc1ccc(-c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C18H18ClF3/c1-2-3-4-5-13-6-8-14(9-7-13)16-12-15(18(20,21)22)10-11-17(16)19/h6-12H,2-5H2,1H3
InChIKeyAPPVABQZKWTKOU-UHFFFAOYSA-N
MW326.79 g/mol
LogP6.76
Rot. Bonds5

About 1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene

1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene (PubChem CID 146987914) has the molecular formula C18H18ClF3 and a molecular weight of 326.79 g/mol. Its IUPAC name is 1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene
PubChem CID146987914
Molecular FormulaC18H18ClF3
Molecular Weight326.79 g/mol
Exact Mass326.10
IUPAC Name1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene
SMILESCCCCCc1ccc(-c2cc(C(F)(F)F)ccc2Cl)cc1
InChIInChI=1S/C18H18ClF3/c1-2-3-4-5-13-6-8-14(9-7-13)16-12-15(18(20,21)22)10-11-17(16)19/h6-12H,2-5H2,1H3
InChIKeyAPPVABQZKWTKOU-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.79
LogP ≤ 56.76
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-chloro-2-(4-methylphenyl)-4-(trifluoromethyl)benzene
CID 162568601
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
[4-chloro-3-[4-(trifluoromethyl)phenyl]phenyl]methanamine
CID 134631582
1-(1,1-difluoroethyl)-4-(4-octylphenyl)benzene
CID 23188558
3-fluoro-7-pentyl-2-[4-(trifluoromethyl)phenyl]phenanthrene
CID 139884136
1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene
CID 20705616
1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene
CID 91286869
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-(3-pentoxypropyl)-4-(trifluoromethyl)benzene
CID 91401204
2-chloro-1-heptyl-4-(4-pentylphenyl)benzene
CID 67842492
2,4-dimethyl-1-pentylbenzene;1-ethyl-4-pentylbenzene;1-pentyl-4-(trifluoromethyl)benzene
CID 143010329

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene (CID 146987914) is 1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene is CCCCCc1ccc(-c2cc(C(F)(F)F)ccc2Cl)cc1.
What is the InChIKey of 1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene?
The InChIKey is APPVABQZKWTKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3/c1-2-3-4-5-13-6-8-14(9-7-13)16-12-15(18(20,21)22)10-11-17(16)19/h6-12H,2-5H2,1H3.
What are the key properties of 1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene?
1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene has a molecular weight of 326.79 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(4-pentylphenyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 146987914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).