3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile

C16H21FN2 — CID 102816195

IUPAC3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile
SMILESCCC(Nc1cc(F)cc(C#N)c1)C1CCCCC1
InChIInChI=1S/C16H21FN2/c1-2-16(13-6-4-3-5-7-13)19-15-9-12(11-18)8-14(17)10-15/h8-10,13,16,19H,2-7H2,1H3
InChIKeyPGONMKUEPYWWPH-UHFFFAOYSA-N
MW260.36 g/mol
LogP4.47
Rot. Bonds4

About 3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile

3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile (PubChem CID 102816195) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile
PubChem CID102816195
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile
SMILESCCC(Nc1cc(F)cc(C#N)c1)C1CCCCC1
InChIInChI=1S/C16H21FN2/c1-2-16(13-6-4-3-5-7-13)19-15-9-12(11-18)8-14(17)10-15/h8-10,13,16,19H,2-7H2,1H3
InChIKeyPGONMKUEPYWWPH-UHFFFAOYSA-N
XLogP4.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-cyclohexylpropylamino)-5-fluorobenzonitrile
CID 55234496
3-(1-cyclopropylpropylamino)benzonitrile
CID 64918582
3-chloro-N-(1-cyclopropylpropyl)-5-fluoroaniline
CID 107364173
3-amino-4-(1-cyclohexylpropylamino)benzonitrile
CID 62405724
N-(1-cyclopropylpropyl)-4-fluoroaniline
CID 64918794
3-(2-cyclobutylethylamino)-5-fluorobenzonitrile
CID 102817361
4-bromo-2-(1-cyclohexylpropylamino)benzonitrile
CID 114901777
3-cyano-N-(1-cyclohexylpropyl)benzenesulfonamide
CID 62407232
3-[(4-aminocyclohexyl)amino]-5-fluorobenzonitrile
CID 102819134
3-fluoro-5-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 114138233
3-[(1-ethylpiperidin-4-yl)methylamino]-5-fluorobenzonitrile
CID 102815985
3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile
CID 102815946

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile?
The IUPAC name of 3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile (CID 102816195) is 3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile.
What is the SMILES notation for 3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile?
The canonical SMILES for 3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile is CCC(Nc1cc(F)cc(C#N)c1)C1CCCCC1.
What is the InChIKey of 3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile?
The InChIKey is PGONMKUEPYWWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2/c1-2-16(13-6-4-3-5-7-13)19-15-9-12(11-18)8-14(17)10-15/h8-10,13,16,19H,2-7H2,1H3.
What are the key properties of 3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile?
3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile has a molecular weight of 260.36 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile is sourced from PubChem (CID 102816195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).