N-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine

C13H20F2NO+ — CID 163451118

IUPACN-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine
SMILESC=C(OCCNCC[CH2+])/C(F)=C(/F)[C@H]1CC1C
InChIInChI=1S/C13H20F2NO/c1-4-5-16-6-7-17-10(3)12(14)13(15)11-8-9(11)2/h9,11,16H,1,3-8H2,2H3/q+1/b13-12-/t9?,11-/m0/s1
InChIKeyBGRPQVRRFVYPJP-QFZKSQAASA-N
MW244.30 g/mol
LogP3.14
Rot. Bonds8

About N-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine

N-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine (PubChem CID 163451118) has the molecular formula C13H20F2NO+ and a molecular weight of 244.30 g/mol. Its IUPAC name is N-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine
PubChem CID163451118
Molecular FormulaC13H20F2NO+
Molecular Weight244.30 g/mol
Exact Mass244.15
IUPAC NameN-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine
SMILESC=C(OCCNCC[CH2+])/C(F)=C(/F)[C@H]1CC1C
InChIInChI=1S/C13H20F2NO/c1-4-5-16-6-7-17-10(3)12(14)13(15)11-8-9(11)2/h9,11,16H,1,3-8H2,2H3/q+1/b13-12-/t9?,11-/m0/s1
InChIKeyBGRPQVRRFVYPJP-QFZKSQAASA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine?
The IUPAC name of N-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine (CID 163451118) is N-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine.
What is the SMILES notation for N-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine?
The canonical SMILES for N-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine is C=C(OCCNCC[CH2+])/C(F)=C(/F)[C@H]1CC1C.
What is the InChIKey of N-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine?
The InChIKey is BGRPQVRRFVYPJP-QFZKSQAASA-N. The full InChI is InChI=1S/C13H20F2NO/c1-4-5-16-6-7-17-10(3)12(14)13(15)11-8-9(11)2/h9,11,16H,1,3-8H2,2H3/q+1/b13-12-/t9?,11-/m0/s1.
What are the key properties of N-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine?
N-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine has a molecular weight of 244.30 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3Z)-3,4-difluoro-4-[(1S)-2-methylcyclopropyl]buta-1,3-dien-2-yl]oxyethyl]propan-1-amine is sourced from PubChem (CID 163451118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).