2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile

C17H23FN2 — CID 107880140

IUPAC2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile
SMILESCCCC1CCC(NCc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C17H23FN2/c1-2-3-13-4-7-16(8-5-13)20-12-14-6-9-17(18)15(10-14)11-19/h6,9-10,13,16,20H,2-5,7-8,12H2,1H3
InChIKeyCZLJYDCSBQRCRT-UHFFFAOYSA-N
MW274.38 g/mol
LogP4.15
Rot. Bonds5

About 2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile

2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile (PubChem CID 107880140) has the molecular formula C17H23FN2 and a molecular weight of 274.38 g/mol. Its IUPAC name is 2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile
PubChem CID107880140
Molecular FormulaC17H23FN2
Molecular Weight274.38 g/mol
Exact Mass274.18
IUPAC Name2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile
SMILESCCCC1CCC(NCc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C17H23FN2/c1-2-3-13-4-7-16(8-5-13)20-12-14-6-9-17(18)15(10-14)11-19/h6,9-10,13,16,20H,2-5,7-8,12H2,1H3
InChIKeyCZLJYDCSBQRCRT-UHFFFAOYSA-N
XLogP4.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-[[(4-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 103859971
N-[(4-chloro-3-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63454462
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile
CID 114012165
N-[(3-bromo-4-methylphenyl)methyl]-4-propylcyclohexan-1-amine
CID 105401447
N-[(3-chloro-5-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 114452769
4-[[(4-propylcyclohexyl)amino]methyl]phenol
CID 54962641
4-ethyl-N-[(4-fluoro-3-methylphenyl)methyl]cyclohexan-1-amine
CID 63453712
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760
3-[[(4-propylcyclohexyl)amino]methyl]phenol
CID 54962735
N-[[3-[[cyclopropylmethyl(propyl)amino]methyl]-4-fluorophenyl]methyl]cyclopropanamine
CID 107454527
4-propyl-N-[(4-trimethylsilylphenyl)methyl]cyclohexan-1-amine
CID 103437694

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile (CID 107880140) is 2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile is CCCC1CCC(NCc2ccc(F)c(C#N)c2)CC1.
What is the InChIKey of 2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile?
The InChIKey is CZLJYDCSBQRCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2/c1-2-3-13-4-7-16(8-5-13)20-12-14-6-9-17(18)15(10-14)11-19/h6,9-10,13,16,20H,2-5,7-8,12H2,1H3.
What are the key properties of 2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile?
2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile has a molecular weight of 274.38 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[(4-propylcyclohexyl)amino]methyl]benzonitrile is sourced from PubChem (CID 107880140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).