2-amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile

C14H17FN2O — CID 54063830

IUPAC2-amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile
SMILESC=C(CCOCc1ccccc1)C(N)(C#N)CF
InChIInChI=1S/C14H17FN2O/c1-12(14(17,10-15)11-16)7-8-18-9-13-5-3-2-4-6-13/h2-6H,1,7-10,17H2
InChIKeyMBOSRIOGGMDIGC-UHFFFAOYSA-N
MW248.30 g/mol
LogP2.34
Rot. Bonds7

About 2-amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile

2-amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile (PubChem CID 54063830) has the molecular formula C14H17FN2O and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile.

Molecular Properties

Compound Name2-amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile
PubChem CID54063830
Molecular FormulaC14H17FN2O
Molecular Weight248.30 g/mol
Exact Mass248.13
IUPAC Name2-amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile
SMILESC=C(CCOCc1ccccc1)C(N)(C#N)CF
InChIInChI=1S/C14H17FN2O/c1-12(14(17,10-15)11-16)7-8-18-9-13-5-3-2-4-6-13/h2-6H,1,7-10,17H2
InChIKeyMBOSRIOGGMDIGC-UHFFFAOYSA-N
XLogP2.34
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(Benzyloxy)propionitrile
CID 80620
4-(Benzyloxy)butan-1-amine
CID 18322329
4-(Benzyloxy)butanenitrile
CID 20458213
1-[2-(Benzyloxy)ethyl]cyclopropan-1-amine
CID 10997842
1-(Benzyloxy)-2-methylpropan-2-amine hydrochloride
CID 69359032
Pentanedinitrile, 3-(phenylmethoxy)-
CID 11117064
2-Fluoro-2-phenylmethoxycyclopropane-1-carbonitrile
CID 14763608
(2R)-4,4,4-trifluoro-2-phenylmethoxybutanenitrile
CID 155935723
(2S)-4-methyl-2-(2-phenylmethoxyethyl)pentanenitrile
CID 73332993
3,3-Difluoro-4-phenylmethoxybutan-1-amine
CID 13935582
1-Fluoro-5-phenylmethoxypentan-2-amine
CID 14499624
2-Amino-6-(benzyloxy)-2-(fluoromethyl)hexanenitrile
CID 14579486

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile?
The IUPAC name of 2-amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile (CID 54063830) is 2-amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile.
What is the SMILES notation for 2-amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile?
The canonical SMILES for 2-amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile is C=C(CCOCc1ccccc1)C(N)(C#N)CF.
What is the InChIKey of 2-amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile?
The InChIKey is MBOSRIOGGMDIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O/c1-12(14(17,10-15)11-16)7-8-18-9-13-5-3-2-4-6-13/h2-6H,1,7-10,17H2.
What are the key properties of 2-amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile?
2-amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile has a molecular weight of 248.30 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(fluoromethyl)-3-methylidene-5-phenylmethoxypentanenitrile is sourced from PubChem (CID 54063830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).