2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile

C11H13F2N3O — CID 114384341

IUPAC2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCC(F)(F)CN)c1
InChIInChI=1S/C11H13F2N3O/c1-17-9-3-2-8(5-14)10(4-9)16-7-11(12,13)6-15/h2-4,16H,6-7,15H2,1H3
InChIKeyOGKXJWNNVOEBLY-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.57
Rot. Bonds5

About 2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile

2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile (PubChem CID 114384341) has the molecular formula C11H13F2N3O and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile
PubChem CID114384341
Molecular FormulaC11H13F2N3O
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(NCC(F)(F)CN)c1
InChIInChI=1S/C11H13F2N3O/c1-17-9-3-2-8(5-14)10(4-9)16-7-11(12,13)6-15/h2-4,16H,6-7,15H2,1H3
InChIKeyOGKXJWNNVOEBLY-UHFFFAOYSA-N
XLogP1.57
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
2-[[2-(dimethylamino)-2-methylpropyl]amino]-4-methoxybenzonitrile
CID 81300198
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4-methoxybenzonitrile
CID 81300058
2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
CID 81304530
2-[(5-hydroxy-2,2-dimethylpentyl)amino]-4-methoxybenzonitrile
CID 106145010
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
ethyl 2-(2-cyano-5-methoxyanilino)acetate
CID 81299411
4-methoxy-2-(prop-2-enylamino)benzonitrile
CID 81299028
2-(1-aminopropan-2-ylamino)-4-methoxybenzonitrile
CID 81304985
4-methoxy-2-(5-methoxypentylamino)benzonitrile
CID 114130567
4-methoxy-2-[[2-methyl-3-(methylamino)propyl]amino]benzonitrile
CID 113282602

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile?
The IUPAC name of 2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile (CID 114384341) is 2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile is COc1ccc(C#N)c(NCC(F)(F)CN)c1.
What is the InChIKey of 2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile?
The InChIKey is OGKXJWNNVOEBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3O/c1-17-9-3-2-8(5-14)10(4-9)16-7-11(12,13)6-15/h2-4,16H,6-7,15H2,1H3.
What are the key properties of 2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile?
2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile has a molecular weight of 241.24 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2,2-difluoropropyl)amino]-4-methoxybenzonitrile is sourced from PubChem (CID 114384341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).