3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile

C16H20F2N2O — CID 107038514

IUPAC3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNCC2(O)CCCCCC2)c(F)c1
InChIInChI=1S/C16H20F2N2O/c17-14-7-12(9-19)8-15(18)13(14)10-20-11-16(21)5-3-1-2-4-6-16/h7-8,20-21H,1-6,10-11H2
InChIKeyDDBOUBPVPDLJRM-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.01
Rot. Bonds4

About 3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile

3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile (PubChem CID 107038514) has the molecular formula C16H20F2N2O and a molecular weight of 294.34 g/mol. Its IUPAC name is 3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile
PubChem CID107038514
Molecular FormulaC16H20F2N2O
Molecular Weight294.34 g/mol
Exact Mass294.15
IUPAC Name3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile
SMILESN#Cc1cc(F)c(CNCC2(O)CCCCCC2)c(F)c1
InChIInChI=1S/C16H20F2N2O/c17-14-7-12(9-19)8-15(18)13(14)10-20-11-16(21)5-3-1-2-4-6-16/h7-8,20-21H,1-6,10-11H2
InChIKeyDDBOUBPVPDLJRM-UHFFFAOYSA-N
XLogP3.01
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile
CID 107267597
3-[[(1-hydroxycyclohexyl)methylamino]methyl]benzonitrile
CID 54936607
1-[[(3,5-difluoro-4-hydroxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 79831783
4-[(2-bromoprop-2-enylamino)methyl]-3,5-difluorobenzonitrile
CID 107038923
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111508720
1-[[(4-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 17442249
2,6-difluoro-4-[[(1-hydroxycyclobutyl)methylamino]methyl]phenol
CID 115680075
3,5-difluoro-4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]benzonitrile
CID 107038590
1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 62538939
N-[(4-cyano-2-fluorophenyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111538113
3,5-difluoro-4-[(1-hydroxy-4-methylcyclohexyl)methylamino]benzonitrile
CID 81294291
3,5-difluoro-4-[[(3-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 107037997

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile?
The IUPAC name of 3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile (CID 107038514) is 3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile is N#Cc1cc(F)c(CNCC2(O)CCCCCC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile?
The InChIKey is DDBOUBPVPDLJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O/c17-14-7-12(9-19)8-15(18)13(14)10-20-11-16(21)5-3-1-2-4-6-16/h7-8,20-21H,1-6,10-11H2.
What are the key properties of 3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile?
3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile has a molecular weight of 294.34 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[(1-hydroxycycloheptyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 107038514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).