(4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine

C16H20ClFN2 — CID 143342462

IUPAC(4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine
SMILESC=C(NCC1=CCC(Cl)=C(F)C=C1)C(=C)/C(C)=C(/C)N
InChIInChI=1S/C16H20ClFN2/c1-10(12(3)19)11(2)13(4)20-9-14-5-7-15(17)16(18)8-6-14/h5-6,8,20H,2,4,7,9,19H2,1,3H3/b12-10-
InChIKeyMRCHFGVNPPGBAT-BENRWUELSA-N
MW294.80 g/mol
LogP4.20
Rot. Bonds5

About (4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine

(4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine (PubChem CID 143342462) has the molecular formula C16H20ClFN2 and a molecular weight of 294.80 g/mol. Its IUPAC name is (4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine.

Molecular Properties

Compound Name(4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine
PubChem CID143342462
Molecular FormulaC16H20ClFN2
Molecular Weight294.80 g/mol
Exact Mass294.13
IUPAC Name(4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine
SMILESC=C(NCC1=CCC(Cl)=C(F)C=C1)C(=C)/C(C)=C(/C)N
InChIInChI=1S/C16H20ClFN2/c1-10(12(3)19)11(2)13(4)20-9-14-5-7-15(17)16(18)8-6-14/h5-6,8,20H,2,4,7,9,19H2,1,3H3/b12-10-
InChIKeyMRCHFGVNPPGBAT-BENRWUELSA-N
XLogP4.20
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.80
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine?
The IUPAC name of (4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine (CID 143342462) is (4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine.
What is the SMILES notation for (4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine?
The canonical SMILES for (4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine is C=C(NCC1=CCC(Cl)=C(F)C=C1)C(=C)/C(C)=C(/C)N.
What is the InChIKey of (4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine?
The InChIKey is MRCHFGVNPPGBAT-BENRWUELSA-N. The full InChI is InChI=1S/C16H20ClFN2/c1-10(12(3)19)11(2)13(4)20-9-14-5-7-15(17)16(18)8-6-14/h5-6,8,20H,2,4,7,9,19H2,1,3H3/b12-10-.
What are the key properties of (4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine?
(4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine has a molecular weight of 294.80 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-N-[(4-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)methyl]-4-methyl-3-methylidenehexa-1,4-diene-2,5-diamine is sourced from PubChem (CID 143342462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).