1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene

C14H16FN — CID 105471453

IUPAC1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene
SMILES[C-]#[N+]CC1(c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C14H16FN/c1-16-11-14(9-3-2-4-10-14)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11H2
InChIKeyNVLPWCDICOPZSD-UHFFFAOYSA-N
MW217.29 g/mol
LogP3.95
Rot. Bonds2

About 1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene

1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene (PubChem CID 105471453) has the molecular formula C14H16FN and a molecular weight of 217.29 g/mol. Its IUPAC name is 1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene
PubChem CID105471453
Molecular FormulaC14H16FN
Molecular Weight217.29 g/mol
Exact Mass217.13
IUPAC Name1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene
SMILES[C-]#[N+]CC1(c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C14H16FN/c1-16-11-14(9-3-2-4-10-14)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11H2
InChIKeyNVLPWCDICOPZSD-UHFFFAOYSA-N
XLogP3.95
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene?
The IUPAC name of 1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene (CID 105471453) is 1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene.
What is the SMILES notation for 1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene?
The canonical SMILES for 1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene is [C-]#[N+]CC1(c2ccc(F)cc2)CCCCC1.
What is the InChIKey of 1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene?
The InChIKey is NVLPWCDICOPZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN/c1-16-11-14(9-3-2-4-10-14)12-5-7-13(15)8-6-12/h5-8H,2-4,9-11H2.
What are the key properties of 1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene?
1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene has a molecular weight of 217.29 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[1-(isocyanomethyl)cyclohexyl]benzene is sourced from PubChem (CID 105471453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).