N-(1-chloroethenyl)-N'-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]methanediamine

C12H20ClFN2 — CID 138514378

IUPACN-(1-chloroethenyl)-N'-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]methanediamine
SMILESC=C(Cl)NCNC(/C(F)=C\C)=C(\C)C(C)C
InChIInChI=1S/C12H20ClFN2/c1-6-11(14)12(9(4)8(2)3)16-7-15-10(5)13/h6,8,15-16H,5,7H2,1-4H3/b11-6+,12-9+
InChIKeyVFYOLDQYDXFCAP-MOPWJCKASA-N
MW246.76 g/mol
LogP3.64
Rot. Bonds6

About N-(1-chloroethenyl)-N'-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]methanediamine

N-(1-chloroethenyl)-N'-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]methanediamine (PubChem CID 138514378) has the molecular formula C12H20ClFN2 and a molecular weight of 246.76 g/mol. Its IUPAC name is N-(1-chloroethenyl)-N'-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]methanediamine.

Molecular Properties

Compound NameN-(1-chloroethenyl)-N'-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]methanediamine
PubChem CID138514378
Molecular FormulaC12H20ClFN2
Molecular Weight246.76 g/mol
Exact Mass246.13
IUPAC NameN-(1-chloroethenyl)-N'-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]methanediamine
SMILESC=C(Cl)NCNC(/C(F)=C\C)=C(\C)C(C)C
InChIInChI=1S/C12H20ClFN2/c1-6-11(14)12(9(4)8(2)3)16-7-15-10(5)13/h6,8,15-16H,5,7H2,1-4H3/b11-6+,12-9+
InChIKeyVFYOLDQYDXFCAP-MOPWJCKASA-N
XLogP3.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.76
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]-2-(2-fluorophenyl)acetamide
CID 155085567
(3E)-3-fluoro-2-methylpenta-1,3-diene
CID 13165650
(3Z,5Z)-3,4-dichloro-5-fluoro-6,7-dimethylocta-1,3,5-triene
CID 155708974
(3Z,5E)-2,5-difluoro-4-propan-2-ylhepta-1,3,5-triene
CID 149203613
(2Z,4Z,7Z)-3,7,8,9-tetramethyl-6-methylidenedeca-2,4,7-triene
CID 142494492
(3E,5Z)-2,4-difluoro-5-propan-2-ylhepta-1,3,5-triene
CID 89217781
2,3-difluoro-5-methyl-4-methylidenehex-2-ene
CID 123737950
(1Z,3E,5Z)-3-chloro-1,2-difluoro-5-propan-2-ylhepta-1,3,5-triene
CID 175632174
4,5-difluoro-3-propan-2-ylhepta-1,3,5-triene
CID 123433916
2,3-dimethylbutane;bis(2,3-dimethylbut-1-ene)
CID 158413804
(3E)-3-chloro-2-fluoropenta-1,3-diene
CID 143057342
CID 123438573
CID 123438573

Frequently Asked Questions

What is the IUPAC name of N-(1-chloroethenyl)-N'-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]methanediamine?
The IUPAC name of N-(1-chloroethenyl)-N'-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]methanediamine (CID 138514378) is N-(1-chloroethenyl)-N'-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]methanediamine.
What is the SMILES notation for N-(1-chloroethenyl)-N'-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]methanediamine?
The canonical SMILES for N-(1-chloroethenyl)-N'-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]methanediamine is C=C(Cl)NCNC(/C(F)=C\C)=C(\C)C(C)C.
What is the InChIKey of N-(1-chloroethenyl)-N'-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]methanediamine?
The InChIKey is VFYOLDQYDXFCAP-MOPWJCKASA-N. The full InChI is InChI=1S/C12H20ClFN2/c1-6-11(14)12(9(4)8(2)3)16-7-15-10(5)13/h6,8,15-16H,5,7H2,1-4H3/b11-6+,12-9+.
What are the key properties of N-(1-chloroethenyl)-N'-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]methanediamine?
N-(1-chloroethenyl)-N'-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]methanediamine has a molecular weight of 246.76 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloroethenyl)-N'-[(2E,4E)-3-fluoro-5,6-dimethylhepta-2,4-dien-4-yl]methanediamine is sourced from PubChem (CID 138514378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).