5-[(1R,3S)-2,2-difluoro-1,3-dimethylcyclopropyl]-3-methyl-4-N-(methylideneamino)-1-N-[(3Z)-penta-1,3-dien-2-yl]pentane-1,4-diamine

C17H29F2N3 — CID 167190728

IUPAC5-[(1R,3S)-2,2-difluoro-1,3-dimethylcyclopropyl]-3-methyl-4-N-(methylideneamino)-1-N-[(3Z)-penta-1,3-dien-2-yl]pentane-1,4-diamine
SMILESC=NNC(C[C@]1(C)[C@H](C)C1(F)F)C(C)CCNC(=C)/C=C\C
InChIInChI=1S/C17H29F2N3/c1-7-8-13(3)21-10-9-12(2)15(22-20-6)11-16(5)14(4)17(16,18)19/h7-8,12,14-15,21-22H,3,6,9-11H2,1-2,4-5H3/b8-7-/t12?,14-,15?,16+/m0/s1
InChIKeyHYXHWLMWPSRXBN-VVIUUYJDSA-N
MW313.44 g/mol
LogP3.95
Rot. Bonds10

About 5-[(1R,3S)-2,2-difluoro-1,3-dimethylcyclopropyl]-3-methyl-4-N-(methylideneamino)-1-N-[(3Z)-penta-1,3-dien-2-yl]pentane-1,4-diamine

5-[(1R,3S)-2,2-difluoro-1,3-dimethylcyclopropyl]-3-methyl-4-N-(methylideneamino)-1-N-[(3Z)-penta-1,3-dien-2-yl]pentane-1,4-diamine (PubChem CID 167190728) has the molecular formula C17H29F2N3 and a molecular weight of 313.44 g/mol. Its IUPAC name is 5-[(1R,3S)-2,2-difluoro-1,3-dimethylcyclopropyl]-3-methyl-4-N-(methylideneamino)-1-N-[(3Z)-penta-1,3-dien-2-yl]pentane-1,4-diamine.

Molecular Properties

Compound Name5-[(1R,3S)-2,2-difluoro-1,3-dimethylcyclopropyl]-3-methyl-4-N-(methylideneamino)-1-N-[(3Z)-penta-1,3-dien-2-yl]pentane-1,4-diamine
PubChem CID167190728
Molecular FormulaC17H29F2N3
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name5-[(1R,3S)-2,2-difluoro-1,3-dimethylcyclopropyl]-3-methyl-4-N-(methylideneamino)-1-N-[(3Z)-penta-1,3-dien-2-yl]pentane-1,4-diamine
SMILESC=NNC(C[C@]1(C)[C@H](C)C1(F)F)C(C)CCNC(=C)/C=C\C
InChIInChI=1S/C17H29F2N3/c1-7-8-13(3)21-10-9-12(2)15(22-20-6)11-16(5)14(4)17(16,18)19/h7-8,12,14-15,21-22H,3,6,9-11H2,1-2,4-5H3/b8-7-/t12?,14-,15?,16+/m0/s1
InChIKeyHYXHWLMWPSRXBN-VVIUUYJDSA-N
XLogP3.95
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,3S)-2,2-difluoro-1,3-dimethylcyclopropyl]-3-methyl-4-N-(methylideneamino)-1-N-[(3Z)-penta-1,3-dien-2-yl]pentane-1,4-diamine?
The IUPAC name of 5-[(1R,3S)-2,2-difluoro-1,3-dimethylcyclopropyl]-3-methyl-4-N-(methylideneamino)-1-N-[(3Z)-penta-1,3-dien-2-yl]pentane-1,4-diamine (CID 167190728) is 5-[(1R,3S)-2,2-difluoro-1,3-dimethylcyclopropyl]-3-methyl-4-N-(methylideneamino)-1-N-[(3Z)-penta-1,3-dien-2-yl]pentane-1,4-diamine.
What is the SMILES notation for 5-[(1R,3S)-2,2-difluoro-1,3-dimethylcyclopropyl]-3-methyl-4-N-(methylideneamino)-1-N-[(3Z)-penta-1,3-dien-2-yl]pentane-1,4-diamine?
The canonical SMILES for 5-[(1R,3S)-2,2-difluoro-1,3-dimethylcyclopropyl]-3-methyl-4-N-(methylideneamino)-1-N-[(3Z)-penta-1,3-dien-2-yl]pentane-1,4-diamine is C=NNC(C[C@]1(C)[C@H](C)C1(F)F)C(C)CCNC(=C)/C=C\C.
What is the InChIKey of 5-[(1R,3S)-2,2-difluoro-1,3-dimethylcyclopropyl]-3-methyl-4-N-(methylideneamino)-1-N-[(3Z)-penta-1,3-dien-2-yl]pentane-1,4-diamine?
The InChIKey is HYXHWLMWPSRXBN-VVIUUYJDSA-N. The full InChI is InChI=1S/C17H29F2N3/c1-7-8-13(3)21-10-9-12(2)15(22-20-6)11-16(5)14(4)17(16,18)19/h7-8,12,14-15,21-22H,3,6,9-11H2,1-2,4-5H3/b8-7-/t12?,14-,15?,16+/m0/s1.
What are the key properties of 5-[(1R,3S)-2,2-difluoro-1,3-dimethylcyclopropyl]-3-methyl-4-N-(methylideneamino)-1-N-[(3Z)-penta-1,3-dien-2-yl]pentane-1,4-diamine?
5-[(1R,3S)-2,2-difluoro-1,3-dimethylcyclopropyl]-3-methyl-4-N-(methylideneamino)-1-N-[(3Z)-penta-1,3-dien-2-yl]pentane-1,4-diamine has a molecular weight of 313.44 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,3S)-2,2-difluoro-1,3-dimethylcyclopropyl]-3-methyl-4-N-(methylideneamino)-1-N-[(3Z)-penta-1,3-dien-2-yl]pentane-1,4-diamine is sourced from PubChem (CID 167190728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).