2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile

C9H14F2N2O — CID 106176833

IUPAC2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CNCC(F)(F)CO)CC1
InChIInChI=1S/C9H14F2N2O/c10-9(11,7-14)6-13-5-8(1-2-8)3-4-12/h13-14H,1-3,5-7H2
InChIKeyBMDDQXVCSZLRLT-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.90
Rot. Bonds6

About 2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile

2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile (PubChem CID 106176833) has the molecular formula C9H14F2N2O and a molecular weight of 204.22 g/mol. Its IUPAC name is 2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile
PubChem CID106176833
Molecular FormulaC9H14F2N2O
Molecular Weight204.22 g/mol
Exact Mass204.11
IUPAC Name2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CNCC(F)(F)CO)CC1
InChIInChI=1S/C9H14F2N2O/c10-9(11,7-14)6-13-5-8(1-2-8)3-4-12/h13-14H,1-3,5-7H2
InChIKeyBMDDQXVCSZLRLT-UHFFFAOYSA-N
XLogP0.90
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile (CID 106176833) is 2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile is N#CCC1(CNCC(F)(F)CO)CC1.
What is the InChIKey of 2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile?
The InChIKey is BMDDQXVCSZLRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O/c10-9(11,7-14)6-13-5-8(1-2-8)3-4-12/h13-14H,1-3,5-7H2.
What are the key properties of 2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile?
2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile has a molecular weight of 204.22 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 106176833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).