(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile

C19H18FN — CID 126394613

IUPAC(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCC(C)(C)c1ccc(/C=C(/C#N)c2cccc(F)c2)cc1
InChIInChI=1S/C19H18FN/c1-19(2,3)17-9-7-14(8-10-17)11-16(13-21)15-5-4-6-18(20)12-15/h4-12H,1-3H3/b16-11-
InChIKeyDMUDLRAVQHCMHK-WJDWOHSUSA-N
MW279.36 g/mol
LogP5.19
Rot. Bonds2

About (E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126394613) has the molecular formula C19H18FN and a molecular weight of 279.36 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126394613
Molecular FormulaC19H18FN
Molecular Weight279.36 g/mol
Exact Mass279.14
IUPAC Name(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCC(C)(C)c1ccc(/C=C(/C#N)c2cccc(F)c2)cc1
InChIInChI=1S/C19H18FN/c1-19(2,3)17-9-7-14(8-10-17)11-16(13-21)15-5-4-6-18(20)12-15/h4-12H,1-3H3/b16-11-
InChIKeyDMUDLRAVQHCMHK-WJDWOHSUSA-N
XLogP5.19
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.36
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(dimethylamino)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 1250195
2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2795844
(E)-2-(3-fluorophenyl)but-2-enenitrile
CID 131998621
(E)-3-(3-chloro-4-methoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394825
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 2229489
(E)-3-(3-chloro-4-propan-2-yloxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126397295
2-[[4-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2975998
(E)-2-(3-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 126397411
(E)-3-anthracen-9-yl-2-(3-fluorophenyl)prop-2-enenitrile
CID 126395674
(E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 1250153
3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 2971977
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid
CID 126398476

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile (CID 126394613) is (E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile is CC(C)(C)c1ccc(/C=C(/C#N)c2cccc(F)c2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is DMUDLRAVQHCMHK-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H18FN/c1-19(2,3)17-9-7-14(8-10-17)11-16(13-21)15-5-4-6-18(20)12-15/h4-12H,1-3H3/b16-11-.
What are the key properties of (E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 279.36 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126394613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).