(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide

C12H18F2N2O — CID 163494021

IUPAC(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide
SMILESCCCC(F)(F)C[C@H](C)C(=O)NC1(C#N)CC1
InChIInChI=1S/C12H18F2N2O/c1-3-4-12(13,14)7-9(2)10(17)16-11(8-15)5-6-11/h9H,3-7H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyCPDADLZJESIRAK-VIFPVBQESA-N
MW244.28 g/mol
LogP2.62
Rot. Bonds6

About (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide

(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide (PubChem CID 163494021) has the molecular formula C12H18F2N2O and a molecular weight of 244.28 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide
PubChem CID163494021
Molecular FormulaC12H18F2N2O
Molecular Weight244.28 g/mol
Exact Mass244.14
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide
SMILESCCCC(F)(F)C[C@H](C)C(=O)NC1(C#N)CC1
InChIInChI=1S/C12H18F2N2O/c1-3-4-12(13,14)7-9(2)10(17)16-11(8-15)5-6-11/h9H,3-7H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyCPDADLZJESIRAK-VIFPVBQESA-N
XLogP2.62
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide (CID 163494021) is (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide is CCCC(F)(F)C[C@H](C)C(=O)NC1(C#N)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide?
The InChIKey is CPDADLZJESIRAK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18F2N2O/c1-3-4-12(13,14)7-9(2)10(17)16-11(8-15)5-6-11/h9H,3-7H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide?
(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide has a molecular weight of 244.28 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-methylheptanamide is sourced from PubChem (CID 163494021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).