N-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine

C18H31ClF2N2 — CID 174004306

IUPACN-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine
SMILESC/C=C(/Cl)C=NC(NCC(CC)C(C)CC(F)(F)CC)=C(C)C
InChIInChI=1S/C18H31ClF2N2/c1-7-15(14(6)10-18(20,21)9-3)11-22-17(13(4)5)23-12-16(19)8-2/h8,12,14-15,22H,7,9-11H2,1-6H3/b16-8+,23-12?
InChIKeyOPTMEHIVDZGFSI-REGUBNSOSA-N
MW348.91 g/mol
LogP6.14
Rot. Bonds10

About N-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine

N-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine (PubChem CID 174004306) has the molecular formula C18H31ClF2N2 and a molecular weight of 348.91 g/mol. Its IUPAC name is N-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine.

Molecular Properties

Compound NameN-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine
PubChem CID174004306
Molecular FormulaC18H31ClF2N2
Molecular Weight348.91 g/mol
Exact Mass348.21
IUPAC NameN-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine
SMILESC/C=C(/Cl)C=NC(NCC(CC)C(C)CC(F)(F)CC)=C(C)C
InChIInChI=1S/C18H31ClF2N2/c1-7-15(14(6)10-18(20,21)9-3)11-22-17(13(4)5)23-12-16(19)8-2/h8,12,14-15,22H,7,9-11H2,1-6H3/b16-8+,23-12?
InChIKeyOPTMEHIVDZGFSI-REGUBNSOSA-N
XLogP6.14
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.91
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine?
The IUPAC name of N-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine (CID 174004306) is N-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine.
What is the SMILES notation for N-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine?
The canonical SMILES for N-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine is C/C=C(/Cl)C=NC(NCC(CC)C(C)CC(F)(F)CC)=C(C)C.
What is the InChIKey of N-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine?
The InChIKey is OPTMEHIVDZGFSI-REGUBNSOSA-N. The full InChI is InChI=1S/C18H31ClF2N2/c1-7-15(14(6)10-18(20,21)9-3)11-22-17(13(4)5)23-12-16(19)8-2/h8,12,14-15,22H,7,9-11H2,1-6H3/b16-8+,23-12?.
What are the key properties of N-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine?
N-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine has a molecular weight of 348.91 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(E)-2-chlorobut-2-enylidene]amino]-2-methylprop-1-enyl]-2-ethyl-5,5-difluoro-3-methylheptan-1-amine is sourced from PubChem (CID 174004306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).