4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile

C16H21FN2 — CID 43409299

IUPAC4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile
SMILESCN(Cc1ccc(C#N)cc1F)C1CCCCCC1
InChIInChI=1S/C16H21FN2/c1-19(15-6-4-2-3-5-7-15)12-14-9-8-13(11-18)10-16(14)17/h8-10,15H,2-7,12H2,1H3
InChIKeyNAQHCNVXNBXQOO-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.85
Rot. Bonds3

About 4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile

4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile (PubChem CID 43409299) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile
PubChem CID43409299
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile
SMILESCN(Cc1ccc(C#N)cc1F)C1CCCCCC1
InChIInChI=1S/C16H21FN2/c1-19(15-6-4-2-3-5-7-15)12-14-9-8-13(11-18)10-16(14)17/h8-10,15H,2-7,12H2,1H3
InChIKeyNAQHCNVXNBXQOO-UHFFFAOYSA-N
XLogP3.85
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[cyclopentyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 43213307
4-[[cycloheptyl(methyl)amino]methyl]-3-methylbenzonitrile
CID 114481012
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzonitrile
CID 102665289
4-[[cyclobutylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62860429
N-[(4-amino-2-fluorophenyl)methyl]-N-methylcycloheptanamine
CID 64768656
2-[(4-cyano-2-fluorophenyl)methyl-cyclopentylamino]acetic acid
CID 60833177
2-[[cyclohexyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760538
[4-[[cyclopentyl(methyl)amino]methyl]-3-fluorophenyl]boronic acid
CID 54970476
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-fluorobenzonitrile
CID 63956998
4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 54948852
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzonitrile
CID 79314064
4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924

Frequently Asked Questions

What is the IUPAC name of 4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile (CID 43409299) is 4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile is CN(Cc1ccc(C#N)cc1F)C1CCCCCC1.
What is the InChIKey of 4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile?
The InChIKey is NAQHCNVXNBXQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2/c1-19(15-6-4-2-3-5-7-15)12-14-9-8-13(11-18)10-16(14)17/h8-10,15H,2-7,12H2,1H3.
What are the key properties of 4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile?
4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile has a molecular weight of 260.36 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cycloheptyl(methyl)amino]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 43409299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).