5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile

C17H16ClFN2 — CID 103913061

IUPAC5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile
SMILESCCC(NCc1ccc(F)c(C#N)c1)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClFN2/c1-2-17(13-4-3-5-15(18)9-13)21-11-12-6-7-16(19)14(8-12)10-20/h3-9,17,21H,2,11H2,1H3
InChIKeyPPTKFDMBCCGSCZ-UHFFFAOYSA-N
MW302.78 g/mol
LogP4.59
Rot. Bonds5

About 5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile

5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile (PubChem CID 103913061) has the molecular formula C17H16ClFN2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile
PubChem CID103913061
Molecular FormulaC17H16ClFN2
Molecular Weight302.78 g/mol
Exact Mass302.10
IUPAC Name5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile
SMILESCCC(NCc1ccc(F)c(C#N)c1)c1cccc(Cl)c1
InChIInChI=1S/C17H16ClFN2/c1-2-17(13-4-3-5-15(18)9-13)21-11-12-6-7-16(19)14(8-12)10-20/h3-9,17,21H,2,11H2,1H3
InChIKeyPPTKFDMBCCGSCZ-UHFFFAOYSA-N
XLogP4.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chlorophenyl)methyl]-1-(3-fluorophenyl)propan-1-amine
CID 114871542
[4-[[1-(3-chlorophenyl)propylamino]methyl]phenyl]methanol
CID 103947369
2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 107880125
1-(3-chlorophenyl)-N-(1H-indol-6-ylmethyl)propan-1-amine
CID 102909523
5-[[1-(3,4-dichlorophenyl)ethylamino]methyl]-2-fluorobenzonitrile
CID 103859975
4-chloro-2-[1-(3-fluorophenyl)propylamino]benzonitrile
CID 114871222
2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
CID 114012120
N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine
CID 115896884
1-(3-chlorophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 43206298
2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 107880338
5-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 106835037
2-fluoro-5-[[1-(oxolan-2-yl)propylamino]methyl]benzonitrile
CID 75521397

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile (CID 103913061) is 5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile is CCC(NCc1ccc(F)c(C#N)c1)c1cccc(Cl)c1.
What is the InChIKey of 5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile?
The InChIKey is PPTKFDMBCCGSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2/c1-2-17(13-4-3-5-15(18)9-13)21-11-12-6-7-16(19)14(8-12)10-20/h3-9,17,21H,2,11H2,1H3.
What are the key properties of 5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile?
5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile has a molecular weight of 302.78 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-chlorophenyl)propylamino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103913061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).