(Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine

C19H30F2N4 — CID 130321334

IUPAC(Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine
SMILESCCCN/C(C)=C(F)/C=N/CCC/C(N)=C/NC1=CCC(F)C(C)=C1
InChIInChI=1S/C19H30F2N4/c1-4-9-24-15(3)19(21)13-23-10-5-6-16(22)12-25-17-7-8-18(20)14(2)11-17/h7,11-13,18,24-25H,4-6,8-10,22H2,1-3H3/b16-12-,19-15-,23-13+
InChIKeyVZVJQPRZRKJIPQ-CXJRXUHOSA-N
MW352.47 g/mol
LogP4.00
Rot. Bonds10

About (Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine

(Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine (PubChem CID 130321334) has the molecular formula C19H30F2N4 and a molecular weight of 352.47 g/mol. Its IUPAC name is (Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine.

Molecular Properties

Compound Name(Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine
PubChem CID130321334
Molecular FormulaC19H30F2N4
Molecular Weight352.47 g/mol
Exact Mass352.24
IUPAC Name(Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine
SMILESCCCN/C(C)=C(F)/C=N/CCC/C(N)=C/NC1=CCC(F)C(C)=C1
InChIInChI=1S/C19H30F2N4/c1-4-9-24-15(3)19(21)13-23-10-5-6-16(22)12-25-17-7-8-18(20)14(2)11-17/h7,11-13,18,24-25H,4-6,8-10,22H2,1-3H3/b16-12-,19-15-,23-13+
InChIKeyVZVJQPRZRKJIPQ-CXJRXUHOSA-N
XLogP4.00
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine?
The IUPAC name of (Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine (CID 130321334) is (Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine.
What is the SMILES notation for (Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine?
The canonical SMILES for (Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine is CCCN/C(C)=C(F)/C=N/CCC/C(N)=C/NC1=CCC(F)C(C)=C1.
What is the InChIKey of (Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine?
The InChIKey is VZVJQPRZRKJIPQ-CXJRXUHOSA-N. The full InChI is InChI=1S/C19H30F2N4/c1-4-9-24-15(3)19(21)13-23-10-5-6-16(22)12-25-17-7-8-18(20)14(2)11-17/h7,11-13,18,24-25H,4-6,8-10,22H2,1-3H3/b16-12-,19-15-,23-13+.
What are the key properties of (Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine?
(Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine has a molecular weight of 352.47 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-(4-fluoro-5-methylcyclohexa-1,5-dien-1-yl)-5-[[(Z)-2-fluoro-3-(propylamino)but-2-enylidene]amino]pent-1-ene-1,2-diamine is sourced from PubChem (CID 130321334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).