2-[(3-amino-2,2-difluoropropyl)amino]-6-bromobenzonitrile

C10H10BrF2N3 — CID 114885028

IUPAC2-[(3-amino-2,2-difluoropropyl)amino]-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1NCC(F)(F)CN
InChIInChI=1S/C10H10BrF2N3/c11-8-2-1-3-9(7(8)4-14)16-6-10(12,13)5-15/h1-3,16H,5-6,15H2
InChIKeyNQSOVYWHRQKWKJ-UHFFFAOYSA-N
MW290.11 g/mol
LogP2.33
Rot. Bonds4

About 2-[(3-amino-2,2-difluoropropyl)amino]-6-bromobenzonitrile

2-[(3-amino-2,2-difluoropropyl)amino]-6-bromobenzonitrile (PubChem CID 114885028) has the molecular formula C10H10BrF2N3 and a molecular weight of 290.11 g/mol. Its IUPAC name is 2-[(3-amino-2,2-difluoropropyl)amino]-6-bromobenzonitrile.

Molecular Properties

Compound Name2-[(3-amino-2,2-difluoropropyl)amino]-6-bromobenzonitrile
PubChem CID114885028
Molecular FormulaC10H10BrF2N3
Molecular Weight290.11 g/mol
Exact Mass289.00
IUPAC Name2-[(3-amino-2,2-difluoropropyl)amino]-6-bromobenzonitrile
SMILESN#Cc1c(Br)cccc1NCC(F)(F)CN
InChIInChI=1S/C10H10BrF2N3/c11-8-2-1-3-9(7(8)4-14)16-6-10(12,13)5-15/h1-3,16H,5-6,15H2
InChIKeyNQSOVYWHRQKWKJ-UHFFFAOYSA-N
XLogP2.33
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 52.33
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]-6-bromobenzonitrile?
The IUPAC name of 2-[(3-amino-2,2-difluoropropyl)amino]-6-bromobenzonitrile (CID 114885028) is 2-[(3-amino-2,2-difluoropropyl)amino]-6-bromobenzonitrile.
What is the SMILES notation for 2-[(3-amino-2,2-difluoropropyl)amino]-6-bromobenzonitrile?
The canonical SMILES for 2-[(3-amino-2,2-difluoropropyl)amino]-6-bromobenzonitrile is N#Cc1c(Br)cccc1NCC(F)(F)CN.
What is the InChIKey of 2-[(3-amino-2,2-difluoropropyl)amino]-6-bromobenzonitrile?
The InChIKey is NQSOVYWHRQKWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF2N3/c11-8-2-1-3-9(7(8)4-14)16-6-10(12,13)5-15/h1-3,16H,5-6,15H2.
What are the key properties of 2-[(3-amino-2,2-difluoropropyl)amino]-6-bromobenzonitrile?
2-[(3-amino-2,2-difluoropropyl)amino]-6-bromobenzonitrile has a molecular weight of 290.11 g/mol, XLogP of 2.33, 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]-6-bromobenzonitrile is sourced from PubChem (CID 114885028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).