3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile

C14H16F2N2 — CID 84594228

IUPAC3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile
SMILESN#CCCN(Cc1c(F)cccc1F)CC1CC1
InChIInChI=1S/C14H16F2N2/c15-13-3-1-4-14(16)12(13)10-18(8-2-7-17)9-11-5-6-11/h1,3-4,11H,2,5-6,8-10H2
InChIKeyNQQNXBSTKJTHMM-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.09
Rot. Bonds6

About 3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile

3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile (PubChem CID 84594228) has the molecular formula C14H16F2N2 and a molecular weight of 250.29 g/mol. Its IUPAC name is 3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile
PubChem CID84594228
Molecular FormulaC14H16F2N2
Molecular Weight250.29 g/mol
Exact Mass250.13
IUPAC Name3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile
SMILESN#CCCN(Cc1c(F)cccc1F)CC1CC1
InChIInChI=1S/C14H16F2N2/c15-13-3-1-4-14(16)12(13)10-18(8-2-7-17)9-11-5-6-11/h1,3-4,11H,2,5-6,8-10H2
InChIKeyNQQNXBSTKJTHMM-UHFFFAOYSA-N
XLogP3.09
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 17208
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1-[(3-Fluorophenyl)methyl]pyrrolidine
CID 22197529
1-Benzylpyrrolidine-3-carbonitrile
CID 4674579
1-(2,4-Difluorobenzyl)azepane
CID 791424
1-[(2,4-Difluorophenyl)methyl]azocane
CID 791447
1-[(3-Fluorophenyl)methyl]azocane
CID 792680
1-[(3,4-Difluorophenyl)methyl]azocane
CID 792757
N-benzyl-1-(2,6-difluorophenyl)-N-methylmethanamine
CID 870760
N-benzyl-N-(2,6-difluorobenzyl)ethanamine
CID 870761
1-[(2-Fluorophenyl)methyl]azocane
CID 1377151

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile?
The IUPAC name of 3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile (CID 84594228) is 3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile.
What is the SMILES notation for 3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile?
The canonical SMILES for 3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile is N#CCCN(Cc1c(F)cccc1F)CC1CC1.
What is the InChIKey of 3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile?
The InChIKey is NQQNXBSTKJTHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2/c15-13-3-1-4-14(16)12(13)10-18(8-2-7-17)9-11-5-6-11/h1,3-4,11H,2,5-6,8-10H2.
What are the key properties of 3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile?
3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile has a molecular weight of 250.29 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropylmethyl-[(2,6-difluorophenyl)methyl]amino]propanenitrile is sourced from PubChem (CID 84594228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).