(2E,7Z)-N-(1-amino-2,2,2-trichloroethyl)-4-methylnona-2,7-dienamide

C12H19Cl3N2O — CID 139519211

IUPAC(2E,7Z)-N-(1-amino-2,2,2-trichloroethyl)-4-methylnona-2,7-dienamide
SMILESC/C=C\CCC(C)/C=C/C(=O)NC(N)C(Cl)(Cl)Cl
InChIInChI=1S/C12H19Cl3N2O/c1-3-4-5-6-9(2)7-8-10(18)17-11(16)12(13,14)15/h3-4,7-9,11H,5-6,16H2,1-2H3,(H,17,18)/b4-3-,8-7+
InChIKeyFOGQCPNVRTYEQP-ODYTWBPASA-N
MW313.66 g/mol
LogP3.31
Rot. Bonds6

About (2E,7Z)-N-(1-amino-2,2,2-trichloroethyl)-4-methylnona-2,7-dienamide

(2E,7Z)-N-(1-amino-2,2,2-trichloroethyl)-4-methylnona-2,7-dienamide (PubChem CID 139519211) has the molecular formula C12H19Cl3N2O and a molecular weight of 313.66 g/mol. Its IUPAC name is (2E,7Z)-N-(1-amino-2,2,2-trichloroethyl)-4-methylnona-2,7-dienamide.

Molecular Properties

Compound Name(2E,7Z)-N-(1-amino-2,2,2-trichloroethyl)-4-methylnona-2,7-dienamide
PubChem CID139519211
Molecular FormulaC12H19Cl3N2O
Molecular Weight313.66 g/mol
Exact Mass312.06
IUPAC Name(2E,7Z)-N-(1-amino-2,2,2-trichloroethyl)-4-methylnona-2,7-dienamide
SMILESC/C=C\CCC(C)/C=C/C(=O)NC(N)C(Cl)(Cl)Cl
InChIInChI=1S/C12H19Cl3N2O/c1-3-4-5-6-9(2)7-8-10(18)17-11(16)12(13,14)15/h3-4,7-9,11H,5-6,16H2,1-2H3,(H,17,18)/b4-3-,8-7+
InChIKeyFOGQCPNVRTYEQP-ODYTWBPASA-N
XLogP3.31
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.66
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(3E,8E)-10-hydroxy-7-methylundeca-3,8-dien-2-one
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(2E,4E,8Z)-N-butan-2-yldeca-2,4,8-trienamide
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(E,2R)-2-methylhept-5-enoic acid
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[(Z)-but-2-enyl] 3-(3,5-difluorophenyl)-2-[[(E)-4-methylhept-2-enoyl]amino]propanoate
CID 145029881
(6E)-3-methylocta-1,6-diene
CID 14140905
2,3-dimethylbutan-2-yl 2-methylhept-5-enoate
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(6E,10E)-2,3-dimethyldodeca-6,10-dienoic acid
CID 87710924
ethyl (Z)-2-methylhept-5-enoate
CID 88926981
(E)-3-methyloct-6-en-1-ol
CID 14091580

Frequently Asked Questions

What is the IUPAC name of (2E,7Z)-N-(1-amino-2,2,2-trichloroethyl)-4-methylnona-2,7-dienamide?
The IUPAC name of (2E,7Z)-N-(1-amino-2,2,2-trichloroethyl)-4-methylnona-2,7-dienamide (CID 139519211) is (2E,7Z)-N-(1-amino-2,2,2-trichloroethyl)-4-methylnona-2,7-dienamide.
What is the SMILES notation for (2E,7Z)-N-(1-amino-2,2,2-trichloroethyl)-4-methylnona-2,7-dienamide?
The canonical SMILES for (2E,7Z)-N-(1-amino-2,2,2-trichloroethyl)-4-methylnona-2,7-dienamide is C/C=C\CCC(C)/C=C/C(=O)NC(N)C(Cl)(Cl)Cl.
What is the InChIKey of (2E,7Z)-N-(1-amino-2,2,2-trichloroethyl)-4-methylnona-2,7-dienamide?
The InChIKey is FOGQCPNVRTYEQP-ODYTWBPASA-N. The full InChI is InChI=1S/C12H19Cl3N2O/c1-3-4-5-6-9(2)7-8-10(18)17-11(16)12(13,14)15/h3-4,7-9,11H,5-6,16H2,1-2H3,(H,17,18)/b4-3-,8-7+.
What are the key properties of (2E,7Z)-N-(1-amino-2,2,2-trichloroethyl)-4-methylnona-2,7-dienamide?
(2E,7Z)-N-(1-amino-2,2,2-trichloroethyl)-4-methylnona-2,7-dienamide has a molecular weight of 313.66 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7Z)-N-(1-amino-2,2,2-trichloroethyl)-4-methylnona-2,7-dienamide is sourced from PubChem (CID 139519211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).