1-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide

C12H22F2N2O2 — CID 106176678

IUPAC1-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide
SMILESNCC1(C(=O)NCC(F)(F)CO)CCCCCC1
InChIInChI=1S/C12H22F2N2O2/c13-12(14,9-17)8-16-10(18)11(7-15)5-3-1-2-4-6-11/h17H,1-9,15H2,(H,16,18)
InChIKeyGPZVQCUMGAICTO-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.03
Rot. Bonds5

About 1-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide

1-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide (PubChem CID 106176678) has the molecular formula C12H22F2N2O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide
PubChem CID106176678
Molecular FormulaC12H22F2N2O2
Molecular Weight264.32 g/mol
Exact Mass264.16
IUPAC Name1-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide
SMILESNCC1(C(=O)NCC(F)(F)CO)CCCCCC1
InChIInChI=1S/C12H22F2N2O2/c13-12(14,9-17)8-16-10(18)11(7-15)5-3-1-2-4-6-11/h17H,1-9,15H2,(H,16,18)
InChIKeyGPZVQCUMGAICTO-UHFFFAOYSA-N
XLogP1.03
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide (CID 106176678) is 1-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide is NCC1(C(=O)NCC(F)(F)CO)CCCCCC1.
What is the InChIKey of 1-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide?
The InChIKey is GPZVQCUMGAICTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O2/c13-12(14,9-17)8-16-10(18)11(7-15)5-3-1-2-4-6-11/h17H,1-9,15H2,(H,16,18).
What are the key properties of 1-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide?
1-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide has a molecular weight of 264.32 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 106176678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).