3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile

C18H25FN2 — CID 65086872

IUPAC3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile
SMILESCCCC1CCCC(Nc2cc(C#N)cc(F)c2C)CC1
InChIInChI=1S/C18H25FN2/c1-3-5-14-6-4-7-16(9-8-14)21-18-11-15(12-20)10-17(19)13(18)2/h10-11,14,16,21H,3-9H2,1-2H3
InChIKeyFDNVCMQPNRAHKJ-UHFFFAOYSA-N
MW288.41 g/mol
LogP5.17
Rot. Bonds4

About 3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile

3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile (PubChem CID 65086872) has the molecular formula C18H25FN2 and a molecular weight of 288.41 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile
PubChem CID65086872
Molecular FormulaC18H25FN2
Molecular Weight288.41 g/mol
Exact Mass288.20
IUPAC Name3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile
SMILESCCCC1CCCC(Nc2cc(C#N)cc(F)c2C)CC1
InChIInChI=1S/C18H25FN2/c1-3-5-14-6-4-7-16(9-8-14)21-18-11-15(12-20)10-17(19)13(18)2/h10-11,14,16,21H,3-9H2,1-2H3
InChIKeyFDNVCMQPNRAHKJ-UHFFFAOYSA-N
XLogP5.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.41
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile?
The IUPAC name of 3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile (CID 65086872) is 3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile is CCCC1CCCC(Nc2cc(C#N)cc(F)c2C)CC1.
What is the InChIKey of 3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile?
The InChIKey is FDNVCMQPNRAHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2/c1-3-5-14-6-4-7-16(9-8-14)21-18-11-15(12-20)10-17(19)13(18)2/h10-11,14,16,21H,3-9H2,1-2H3.
What are the key properties of 3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile?
3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile has a molecular weight of 288.41 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[(4-propylcycloheptyl)amino]benzonitrile is sourced from PubChem (CID 65086872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).