(E)-2-fluoro-3-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile

C19H30FNO — CID 19613369

IUPAC(E)-2-fluoro-3-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
SMILESCCCC1CCC(COC2CCC(/C=C(/F)C#N)CC2)CC1
InChIInChI=1S/C19H30FNO/c1-2-3-15-4-6-17(7-5-15)14-22-19-10-8-16(9-11-19)12-18(20)13-21/h12,15-17,19H,2-11,14H2,1H3/b18-12+
InChIKeyXRZJDSSOZHCCPD-LDADJPATSA-N
MW307.45 g/mol
LogP5.55
Rot. Bonds6

About (E)-2-fluoro-3-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile

(E)-2-fluoro-3-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile (PubChem CID 19613369) has the molecular formula C19H30FNO and a molecular weight of 307.45 g/mol. Its IUPAC name is (E)-2-fluoro-3-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-fluoro-3-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
PubChem CID19613369
Molecular FormulaC19H30FNO
Molecular Weight307.45 g/mol
Exact Mass307.23
IUPAC Name(E)-2-fluoro-3-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
SMILESCCCC1CCC(COC2CCC(/C=C(/F)C#N)CC2)CC1
InChIInChI=1S/C19H30FNO/c1-2-3-15-4-6-17(7-5-15)14-22-19-10-8-16(9-11-19)12-18(20)13-21/h12,15-17,19H,2-11,14H2,1H3/b18-12+
InChIKeyXRZJDSSOZHCCPD-LDADJPATSA-N
XLogP5.55
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.45
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 19613378
(E)-2-fluoro-3-[4-[(4-heptylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 19613443
(E)-2-fluoro-3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 19613623
7-[4-[(4-Butylcyclohexyl)methoxy]cyclohexyl]-2-fluorohepta-2,4-dienenitrile
CID 53721870
2-Fluoro-3-[4-[(4-heptylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 53734818
5-[4-[(4-Butylcyclohexyl)methoxy]cyclohexyl]-2-fluoropent-2-enenitrile
CID 53749741
2-Fluoro-7-[4-[(4-heptylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile
CID 53834387
2-Fluoro-3-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]prop-2-enenitrile
CID 53906459
7-[4-(4-Butylcyclohexyl)-1-methoxycyclohexyl]-2-fluorohepta-2,4-dienenitrile
CID 53938806
2-Fluoro-7-[1-methoxy-4-(4-propylcyclohexyl)cyclohexyl]hepta-2,4-dienenitrile
CID 53946033
2-Fluoro-5-[4-(4-heptylcyclohexyl)-1-methoxycyclohexyl]pent-2-enenitrile
CID 54051481
2-Fluoro-7-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]hepta-2,4-dienenitrile
CID 54051595

Frequently Asked Questions

What is the IUPAC name of (E)-2-fluoro-3-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile?
The IUPAC name of (E)-2-fluoro-3-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile (CID 19613369) is (E)-2-fluoro-3-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-fluoro-3-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-fluoro-3-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile is CCCC1CCC(COC2CCC(/C=C(/F)C#N)CC2)CC1.
What is the InChIKey of (E)-2-fluoro-3-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile?
The InChIKey is XRZJDSSOZHCCPD-LDADJPATSA-N. The full InChI is InChI=1S/C19H30FNO/c1-2-3-15-4-6-17(7-5-15)14-22-19-10-8-16(9-11-19)12-18(20)13-21/h12,15-17,19H,2-11,14H2,1H3/b18-12+.
What are the key properties of (E)-2-fluoro-3-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile?
(E)-2-fluoro-3-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile has a molecular weight of 307.45 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-fluoro-3-[4-[(4-propylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile is sourced from PubChem (CID 19613369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).