4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile

C15H20FN3 — CID 117039585

IUPAC4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCC(N(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C15H20FN3/c1-18-15(11-17)9-7-14(8-10-15)19(2)13-5-3-12(16)4-6-13/h3-6,14,18H,7-10H2,1-2H3
InChIKeyDKPGFMBPHGPMBG-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.69
Rot. Bonds3

About 4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile

4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile (PubChem CID 117039585) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is 4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile
PubChem CID117039585
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC Name4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCC(N(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C15H20FN3/c1-18-15(11-17)9-7-14(8-10-15)19(2)13-5-3-12(16)4-6-13/h3-6,14,18H,7-10H2,1-2H3
InChIKeyDKPGFMBPHGPMBG-UHFFFAOYSA-N
XLogP2.69
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile (CID 117039585) is 4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile is CNC1(C#N)CCC(N(C)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile?
The InChIKey is DKPGFMBPHGPMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-18-15(11-17)9-7-14(8-10-15)19(2)13-5-3-12(16)4-6-13/h3-6,14,18H,7-10H2,1-2H3.
What are the key properties of 4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile?
4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile has a molecular weight of 261.34 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-N-methylanilino)-1-(methylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 117039585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).