(3Z)-4-(7,7-difluoro-7-phosphanylheptan-3-yl)imino-6-ethyl-3-ethylidenecyclohexa-1,5-dien-1-amine

C17H27F2N2P — CID 175624025

IUPAC(3Z)-4-(7,7-difluoro-7-phosphanylheptan-3-yl)imino-6-ethyl-3-ethylidenecyclohexa-1,5-dien-1-amine
SMILESC/C=C1/C=C(N)C(CC)=C/C1=N\C(CC)CCCC(F)(F)P
InChIInChI=1S/C17H27F2N2P/c1-4-12-11-16(13(5-2)10-15(12)20)21-14(6-3)8-7-9-17(18,19)22/h5,10-11,14H,4,6-9,20,22H2,1-3H3/b13-5-,21-16+
InChIKeyDRXMMYKDWLRUQZ-OCGGABOKSA-N
MW328.39 g/mol
LogP4.98
Rot. Bonds7

About (3Z)-4-(7,7-difluoro-7-phosphanylheptan-3-yl)imino-6-ethyl-3-ethylidenecyclohexa-1,5-dien-1-amine

(3Z)-4-(7,7-difluoro-7-phosphanylheptan-3-yl)imino-6-ethyl-3-ethylidenecyclohexa-1,5-dien-1-amine (PubChem CID 175624025) has the molecular formula C17H27F2N2P and a molecular weight of 328.39 g/mol. Its IUPAC name is (3Z)-4-(7,7-difluoro-7-phosphanylheptan-3-yl)imino-6-ethyl-3-ethylidenecyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name(3Z)-4-(7,7-difluoro-7-phosphanylheptan-3-yl)imino-6-ethyl-3-ethylidenecyclohexa-1,5-dien-1-amine
PubChem CID175624025
Molecular FormulaC17H27F2N2P
Molecular Weight328.39 g/mol
Exact Mass328.19
IUPAC Name(3Z)-4-(7,7-difluoro-7-phosphanylheptan-3-yl)imino-6-ethyl-3-ethylidenecyclohexa-1,5-dien-1-amine
SMILESC/C=C1/C=C(N)C(CC)=C/C1=N\C(CC)CCCC(F)(F)P
InChIInChI=1S/C17H27F2N2P/c1-4-12-11-16(13(5-2)10-15(12)20)21-14(6-3)8-7-9-17(18,19)22/h5,10-11,14H,4,6-9,20,22H2,1-3H3/b13-5-,21-16+
InChIKeyDRXMMYKDWLRUQZ-OCGGABOKSA-N
XLogP4.98
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

6-Methylidene-3-(3,3,3-trifluoropropylimino)non-4-en-5-amine
CID 173765929
4-[4-(1,1-Difluorobut-3-enyl)cyclohexa-1,3-dien-1-yl]iminohex-2-ene-1,2-diamine
CID 162569566
2-[[(2E,4E,6Z)-3-phosphanyl-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]iminomethyl]cyclohexen-1-amine
CID 178040142

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(7,7-difluoro-7-phosphanylheptan-3-yl)imino-6-ethyl-3-ethylidenecyclohexa-1,5-dien-1-amine?
The IUPAC name of (3Z)-4-(7,7-difluoro-7-phosphanylheptan-3-yl)imino-6-ethyl-3-ethylidenecyclohexa-1,5-dien-1-amine (CID 175624025) is (3Z)-4-(7,7-difluoro-7-phosphanylheptan-3-yl)imino-6-ethyl-3-ethylidenecyclohexa-1,5-dien-1-amine.
What is the SMILES notation for (3Z)-4-(7,7-difluoro-7-phosphanylheptan-3-yl)imino-6-ethyl-3-ethylidenecyclohexa-1,5-dien-1-amine?
The canonical SMILES for (3Z)-4-(7,7-difluoro-7-phosphanylheptan-3-yl)imino-6-ethyl-3-ethylidenecyclohexa-1,5-dien-1-amine is C/C=C1/C=C(N)C(CC)=C/C1=N\C(CC)CCCC(F)(F)P.
What is the InChIKey of (3Z)-4-(7,7-difluoro-7-phosphanylheptan-3-yl)imino-6-ethyl-3-ethylidenecyclohexa-1,5-dien-1-amine?
The InChIKey is DRXMMYKDWLRUQZ-OCGGABOKSA-N. The full InChI is InChI=1S/C17H27F2N2P/c1-4-12-11-16(13(5-2)10-15(12)20)21-14(6-3)8-7-9-17(18,19)22/h5,10-11,14H,4,6-9,20,22H2,1-3H3/b13-5-,21-16+.
What are the key properties of (3Z)-4-(7,7-difluoro-7-phosphanylheptan-3-yl)imino-6-ethyl-3-ethylidenecyclohexa-1,5-dien-1-amine?
(3Z)-4-(7,7-difluoro-7-phosphanylheptan-3-yl)imino-6-ethyl-3-ethylidenecyclohexa-1,5-dien-1-amine has a molecular weight of 328.39 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(7,7-difluoro-7-phosphanylheptan-3-yl)imino-6-ethyl-3-ethylidenecyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 175624025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).