3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile

C18H18FN — CID 22967474

IUPAC3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile
SMILESC/C=C/C1CCC(c2ccc(C#CC#N)c(F)c2)CC1
InChIInChI=1S/C18H18FN/c1-2-4-14-6-8-15(9-7-14)17-11-10-16(5-3-12-20)18(19)13-17/h2,4,10-11,13-15H,6-9H2,1H3/b4-2+
InChIKeyMBMVIHWQKYHZNA-DUXPYHPUSA-N
MW267.35 g/mol
LogP4.55
Rot. Bonds2

About 3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile

3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile (PubChem CID 22967474) has the molecular formula C18H18FN and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile.

Molecular Properties

Compound Name3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile
PubChem CID22967474
Molecular FormulaC18H18FN
Molecular Weight267.35 g/mol
Exact Mass267.14
IUPAC Name3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile
SMILESC/C=C/C1CCC(c2ccc(C#CC#N)c(F)c2)CC1
InChIInChI=1S/C18H18FN/c1-2-4-14-6-8-15(9-7-14)17-11-10-16(5-3-12-20)18(19)13-17/h2,4,10-11,13-15H,6-9H2,1H3/b4-2+
InChIKeyMBMVIHWQKYHZNA-DUXPYHPUSA-N
XLogP4.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[2-fluoro-4-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]prop-2-ynenitrile
CID 54381064
2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid
CID 67915187
1,2,3-trifluoro-5-[2-fluoro-4-(4-prop-1-enylcyclohexyl)phenyl]benzene
CID 54486923
2-fluoro-4-(4-hex-1-enylcyclohexyl)benzonitrile
CID 54394190
2-[4-[2-(4-chloro-3-fluorophenyl)ethynyl]-3-fluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868467
2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868546
2-fluoro-4-[5,5,7,7-tetradeuterio-6-[(E)-prop-1-enyl]-1,2,3,4,4a,6,8,8a-octahydronaphthalen-2-yl]benzonitrile
CID 58840005
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 54158717
2-[3-fluoro-4-[2-(2-fluoro-4-prop-2-enoxyphenyl)ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867180
2-fluoro-4-[4-[(E)-4-(4-methylcyclohexyl)but-3-enyl]cyclohexyl]benzonitrile
CID 139629319
2-fluoro-4-(4-fluorocyclohexyl)benzonitrile
CID 18344277
2-chloro-1-fluoro-4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 67610570

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile?
The IUPAC name of 3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile (CID 22967474) is 3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile.
What is the SMILES notation for 3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile?
The canonical SMILES for 3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile is C/C=C/C1CCC(c2ccc(C#CC#N)c(F)c2)CC1.
What is the InChIKey of 3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile?
The InChIKey is MBMVIHWQKYHZNA-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H18FN/c1-2-4-14-6-8-15(9-7-14)17-11-10-16(5-3-12-20)18(19)13-17/h2,4,10-11,13-15H,6-9H2,1H3/b4-2+.
What are the key properties of 3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile?
3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile has a molecular weight of 267.35 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]prop-2-ynenitrile is sourced from PubChem (CID 22967474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).