1-heptan-3-yl-3-(trifluoromethyl)benzene

C14H19F3 — CID 132500569

IUPAC1-heptan-3-yl-3-(trifluoromethyl)benzene
SMILESCCCCC(CC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H19F3/c1-3-5-7-11(4-2)12-8-6-9-13(10-12)14(15,16)17/h6,8-11H,3-5,7H2,1-2H3
InChIKeySUCGVZCTKDOKTA-UHFFFAOYSA-N
MW244.30 g/mol
LogP5.39
Rot. Bonds5

About 1-heptan-3-yl-3-(trifluoromethyl)benzene

1-heptan-3-yl-3-(trifluoromethyl)benzene (PubChem CID 132500569) has the molecular formula C14H19F3 and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-heptan-3-yl-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-heptan-3-yl-3-(trifluoromethyl)benzene
PubChem CID132500569
Molecular FormulaC14H19F3
Molecular Weight244.30 g/mol
Exact Mass244.14
IUPAC Name1-heptan-3-yl-3-(trifluoromethyl)benzene
SMILESCCCCC(CC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H19F3/c1-3-5-7-11(4-2)12-8-6-9-13(10-12)14(15,16)17/h6,8-11H,3-5,7H2,1-2H3
InChIKeySUCGVZCTKDOKTA-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

(1S)-1-[3-(trifluoromethyl)phenyl]pentan-1-amine;hydrochloride
CID 171226375
(1R)-1-[3-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171206800
3-heptan-3-yl-5-(trifluoromethyl)pyridine
CID 137443889
N-methyl-1-[3-(trifluoromethyl)phenyl]nonan-1-amine
CID 63414431
2-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 20546638
3-[3-(trifluoromethyl)phenyl]hexanamide
CID 112509132
1-[3-(trifluoromethyl)phenyl]nonylhydrazine
CID 105193857
heptan-3-ylbenzene;methane
CID 159006232
2-propyl-1-[3-(trifluoromethyl)phenyl]pentan-1-ol
CID 115792392
2-[3-(1,1-difluoro-2-methylpropyl)phenyl]butan-1-ol
CID 116992734
3-(3-heptan-3-ylphenyl)propanal
CID 155690788
5-methyl-3-[3-(trifluoromethyl)phenyl]hexan-1-ol
CID 112509157

Frequently Asked Questions

What is the IUPAC name of 1-heptan-3-yl-3-(trifluoromethyl)benzene?
The IUPAC name of 1-heptan-3-yl-3-(trifluoromethyl)benzene (CID 132500569) is 1-heptan-3-yl-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-heptan-3-yl-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-heptan-3-yl-3-(trifluoromethyl)benzene is CCCCC(CC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-heptan-3-yl-3-(trifluoromethyl)benzene?
The InChIKey is SUCGVZCTKDOKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3/c1-3-5-7-11(4-2)12-8-6-9-13(10-12)14(15,16)17/h6,8-11H,3-5,7H2,1-2H3.
What are the key properties of 1-heptan-3-yl-3-(trifluoromethyl)benzene?
1-heptan-3-yl-3-(trifluoromethyl)benzene has a molecular weight of 244.30 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-3-yl-3-(trifluoromethyl)benzene is sourced from PubChem (CID 132500569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).