1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene

C11H9F5 — CID 144854225

IUPAC1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene
SMILESC/C=C/C(F)(F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F5/c1-2-6-10(12,13)8-4-3-5-9(7-8)11(14,15)16/h2-7H,1H3/b6-2+
InChIKeyYIPMCRCNBNRPNO-QHHAFSJGSA-N
MW236.18 g/mol
LogP4.37
Rot. Bonds2

About 1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene

1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene (PubChem CID 144854225) has the molecular formula C11H9F5 and a molecular weight of 236.18 g/mol. Its IUPAC name is 1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene
PubChem CID144854225
Molecular FormulaC11H9F5
Molecular Weight236.18 g/mol
Exact Mass236.06
IUPAC Name1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene
SMILESC/C=C/C(F)(F)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H9F5/c1-2-6-10(12,13)8-4-3-5-9(7-8)11(14,15)16/h2-7H,1H3/b6-2+
InChIKeyYIPMCRCNBNRPNO-QHHAFSJGSA-N
XLogP4.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 54.37
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-[1,1-bis[3-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)benzene
CID 158487114
1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 3857608
3-(trifluoromethyl)benzenethiolate
CID 6930699
3-(trifluoromethyl)phenol;hydrochloride
CID 175833042
(2R)-2-amino-2-[3-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 66678514
1-[2-methyl-1-[2-methyl-2-[3-(trifluoromethyl)phenyl]propoxy]propan-2-yl]-3-(trifluoromethyl)benzene
CID 57305563
1-(1,1,2-trifluoroethyl)-3-(trifluoromethyl)benzene
CID 141060662
1-methyl-2-(trifluoromethyl)benzene;1-methyl-3-(trifluoromethyl)benzene;1,4-xylene
CID 161222024
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
(2R)-N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 59154430
N,N'-dimethyl-1,2-bis[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 14342384
CID 86152769
CID 86152769

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene (CID 144854225) is 1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene is C/C=C/C(F)(F)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene?
The InChIKey is YIPMCRCNBNRPNO-QHHAFSJGSA-N. The full InChI is InChI=1S/C11H9F5/c1-2-6-10(12,13)8-4-3-5-9(7-8)11(14,15)16/h2-7H,1H3/b6-2+.
What are the key properties of 1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene?
1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene has a molecular weight of 236.18 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,1-difluorobut-2-enyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 144854225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).