1-heptan-2-yl-4-(trifluoromethyl)benzene

C14H19F3 — CID 167049973

IUPAC1-heptan-2-yl-4-(trifluoromethyl)benzene
SMILESCCCCCC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H19F3/c1-3-4-5-6-11(2)12-7-9-13(10-8-12)14(15,16)17/h7-11H,3-6H2,1-2H3
InChIKeyLYXVEHOEFFTLAK-UHFFFAOYSA-N
MW244.30 g/mol
LogP5.39
Rot. Bonds5

About 1-heptan-2-yl-4-(trifluoromethyl)benzene

1-heptan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 167049973) has the molecular formula C14H19F3 and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-heptan-2-yl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-heptan-2-yl-4-(trifluoromethyl)benzene
PubChem CID167049973
Molecular FormulaC14H19F3
Molecular Weight244.30 g/mol
Exact Mass244.14
IUPAC Name1-heptan-2-yl-4-(trifluoromethyl)benzene
SMILESCCCCCC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H19F3/c1-3-4-5-6-11(2)12-7-9-13(10-8-12)14(15,16)17/h7-11H,3-6H2,1-2H3
InChIKeyLYXVEHOEFFTLAK-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

Computed Properties (RDKit)

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

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Related Compounds

1-oct-7-en-2-yl-4-(trifluoromethyl)benzene
CID 134981740
(1R)-1-[4-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171199061
N-propyl-1-[4-(trifluoromethyl)phenyl]hexan-1-amine
CID 115837166
ethane;1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptan-1-ol
CID 143149816
1-[1-[di(propan-2-yloxy)methoxy]decyl]-4-(trifluoromethyl)benzene
CID 150394828
1-[(2R)-1-bromopropan-2-yl]-4-(trifluoromethyl)benzene
CID 97006533
1-icosan-2-yl-2,4-bis(trifluoromethyl)benzene
CID 174732520
4-docosan-2-ylaniline
CID 22757336
1-hexan-2-yl-4-propan-2-ylbenzene
CID 139769010
1-heptan-2-ylsulfonyl-4-(trifluoromethyl)benzene
CID 154349381
2-heptan-2-yl-5-(trifluoromethyl)benzonitrile
CID 175989174
N-[1-[4-(trifluoromethyl)phenyl]ethyl]heptan-3-amine
CID 63944741

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-heptan-2-yl-4-(trifluoromethyl)benzene (CID 167049973) is 1-heptan-2-yl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-heptan-2-yl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-heptan-2-yl-4-(trifluoromethyl)benzene is CCCCCC(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-heptan-2-yl-4-(trifluoromethyl)benzene?
The InChIKey is LYXVEHOEFFTLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3/c1-3-4-5-6-11(2)12-7-9-13(10-8-12)14(15,16)17/h7-11H,3-6H2,1-2H3.
What are the key properties of 1-heptan-2-yl-4-(trifluoromethyl)benzene?
1-heptan-2-yl-4-(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-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 167049973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).