4-[(2E,5E)-2-chlorohepta-2,5-dienyl]-1-fluoro-2-methylbenzene

C14H16ClF — CID 167217064

IUPAC4-[(2E,5E)-2-chlorohepta-2,5-dienyl]-1-fluoro-2-methylbenzene
SMILESC/C=C/C/C=C(/Cl)Cc1ccc(F)c(C)c1
InChIInChI=1S/C14H16ClF/c1-3-4-5-6-13(15)10-12-7-8-14(16)11(2)9-12/h3-4,6-9H,5,10H2,1-2H3/b4-3+,13-6+
InChIKeyQQCREGUHFXJBBL-HNVWBLJASA-N
MW238.73 g/mol
LogP4.77
Rot. Bonds4

About 4-[(2E,5E)-2-chlorohepta-2,5-dienyl]-1-fluoro-2-methylbenzene

4-[(2E,5E)-2-chlorohepta-2,5-dienyl]-1-fluoro-2-methylbenzene (PubChem CID 167217064) has the molecular formula C14H16ClF and a molecular weight of 238.73 g/mol. Its IUPAC name is 4-[(2E,5E)-2-chlorohepta-2,5-dienyl]-1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name4-[(2E,5E)-2-chlorohepta-2,5-dienyl]-1-fluoro-2-methylbenzene
PubChem CID167217064
Molecular FormulaC14H16ClF
Molecular Weight238.73 g/mol
Exact Mass238.09
IUPAC Name4-[(2E,5E)-2-chlorohepta-2,5-dienyl]-1-fluoro-2-methylbenzene
SMILESC/C=C/C/C=C(/Cl)Cc1ccc(F)c(C)c1
InChIInChI=1S/C14H16ClF/c1-3-4-5-6-13(15)10-12-7-8-14(16)11(2)9-12/h3-4,6-9H,5,10H2,1-2H3/b4-3+,13-6+
InChIKeyQQCREGUHFXJBBL-HNVWBLJASA-N
XLogP4.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.73
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-3-methylphenyl)but-3-en-2-one
CID 141051945
(Z)-3-fluoro-2-[(4-fluoro-3-methylphenyl)methyl]prop-2-en-1-amine
CID 25013777
3-fluoro-2-[(4-fluoro-3-methylphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 66982930
ethane;(E)-4-[(4-fluoro-3-methylphenyl)methoxy]but-2-en-1-ol
CID 143743964
1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one
CID 134085976
1-(4-fluoro-3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 91020415
(4-fluoro-3-methylphenyl)methanesulfonyl chloride
CID 62119949
4-[(Z)-4-(4-chlorophenyl)-3-fluoro-4-methylpent-2-enyl]-1-fluoro-2-methylbenzene
CID 70148050
4-chloro-2-fluoro-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120578
1-(3,5-dichloro-2-pyridinyl)-2-(4-fluoro-3-methylphenyl)ethanone
CID 160693178
4-(4-fluoro-3-methylphenyl)butan-2-ol
CID 64516741
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,5E)-2-chlorohepta-2,5-dienyl]-1-fluoro-2-methylbenzene?
The IUPAC name of 4-[(2E,5E)-2-chlorohepta-2,5-dienyl]-1-fluoro-2-methylbenzene (CID 167217064) is 4-[(2E,5E)-2-chlorohepta-2,5-dienyl]-1-fluoro-2-methylbenzene.
What is the SMILES notation for 4-[(2E,5E)-2-chlorohepta-2,5-dienyl]-1-fluoro-2-methylbenzene?
The canonical SMILES for 4-[(2E,5E)-2-chlorohepta-2,5-dienyl]-1-fluoro-2-methylbenzene is C/C=C/C/C=C(/Cl)Cc1ccc(F)c(C)c1.
What is the InChIKey of 4-[(2E,5E)-2-chlorohepta-2,5-dienyl]-1-fluoro-2-methylbenzene?
The InChIKey is QQCREGUHFXJBBL-HNVWBLJASA-N. The full InChI is InChI=1S/C14H16ClF/c1-3-4-5-6-13(15)10-12-7-8-14(16)11(2)9-12/h3-4,6-9H,5,10H2,1-2H3/b4-3+,13-6+.
What are the key properties of 4-[(2E,5E)-2-chlorohepta-2,5-dienyl]-1-fluoro-2-methylbenzene?
4-[(2E,5E)-2-chlorohepta-2,5-dienyl]-1-fluoro-2-methylbenzene has a molecular weight of 238.73 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,5E)-2-chlorohepta-2,5-dienyl]-1-fluoro-2-methylbenzene is sourced from PubChem (CID 167217064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).