4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile

C14H14F2N2 — CID 107038543

IUPAC4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(CNC2CC=CCC2)c(F)c1
InChIInChI=1S/C14H14F2N2/c15-13-6-10(8-17)7-14(16)12(13)9-18-11-4-2-1-3-5-11/h1-2,6-7,11,18H,3-5,9H2
InChIKeyBSRWUXQUKOXLCM-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.03
Rot. Bonds3

About 4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile

4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile (PubChem CID 107038543) has the molecular formula C14H14F2N2 and a molecular weight of 248.28 g/mol. Its IUPAC name is 4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile
PubChem CID107038543
Molecular FormulaC14H14F2N2
Molecular Weight248.28 g/mol
Exact Mass248.11
IUPAC Name4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(CNC2CC=CCC2)c(F)c1
InChIInChI=1S/C14H14F2N2/c15-13-6-10(8-17)7-14(16)12(13)9-18-11-4-2-1-3-5-11/h1-2,6-7,11,18H,3-5,9H2
InChIKeyBSRWUXQUKOXLCM-UHFFFAOYSA-N
XLogP3.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4,4-dimethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile
CID 107038446
4-[[(4-ethylcyclohexyl)amino]methyl]-3,5-difluorobenzonitrile
CID 107038168
3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 107037997
3,5-difluoro-4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 107037888
2-[(4-cyano-2,6-difluorophenyl)methylamino]-N-cyclopropylacetamide
CID 107037842
N-[(2,4,6-trifluorophenyl)methyl]cycloheptanamine
CID 65099214
3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
CID 28575792
3,5-difluoro-4-[(thiolan-3-ylmethylamino)methyl]benzonitrile
CID 107295415
N-[(3-chloro-2-fluorophenyl)methyl]cyclohex-3-en-1-amine
CID 115696005
4-[(2,5-difluoro-4-methylanilino)methyl]-3,5-difluorobenzonitrile
CID 107039079
3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107038590
3,5-difluoro-4-[[2-(4-methylpiperidin-1-yl)ethylamino]methyl]benzonitrile
CID 107038139

Frequently Asked Questions

What is the IUPAC name of 4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile (CID 107038543) is 4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile is N#Cc1cc(F)c(CNC2CC=CCC2)c(F)c1.
What is the InChIKey of 4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile?
The InChIKey is BSRWUXQUKOXLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N2/c15-13-6-10(8-17)7-14(16)12(13)9-18-11-4-2-1-3-5-11/h1-2,6-7,11,18H,3-5,9H2.
What are the key properties of 4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile?
4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile has a molecular weight of 248.28 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclohex-3-en-1-ylamino)methyl]-3,5-difluorobenzonitrile is sourced from PubChem (CID 107038543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).