2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile

C11H13F2N3 — CID 107111500

IUPAC2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCC(F)(F)CN
InChIInChI=1S/C11H13F2N3/c1-8-3-2-4-9(5-14)10(8)16-7-11(12,13)6-15/h2-4,16H,6-7,15H2,1H3
InChIKeyBLHRGMUKTCVWPY-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.87
Rot. Bonds4

About 2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile

2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile (PubChem CID 107111500) has the molecular formula C11H13F2N3 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile
PubChem CID107111500
Molecular FormulaC11H13F2N3
Molecular Weight225.24 g/mol
Exact Mass225.11
IUPAC Name2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1NCC(F)(F)CN
InChIInChI=1S/C11H13F2N3/c1-8-3-2-4-9(5-14)10(8)16-7-11(12,13)6-15/h2-4,16H,6-7,15H2,1H3
InChIKeyBLHRGMUKTCVWPY-UHFFFAOYSA-N
XLogP1.87
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile?
The IUPAC name of 2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile (CID 107111500) is 2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile?
The canonical SMILES for 2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile is Cc1cccc(C#N)c1NCC(F)(F)CN.
What is the InChIKey of 2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile?
The InChIKey is BLHRGMUKTCVWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2N3/c1-8-3-2-4-9(5-14)10(8)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]-3-methylbenzonitrile?
2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile has a molecular weight of 225.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-2,2-difluoropropyl)amino]-3-methylbenzonitrile is sourced from PubChem (CID 107111500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).