(3E,5E)-2-N-cyclopentyl-6-[3-(1,1-difluoroethyl)phenyl]-2-N-prop-1-en-2-ylhepta-1,3,5-triene-2,3-diamine

C23H30F2N2 — CID 137401611

IUPAC(3E,5E)-2-N-cyclopentyl-6-[3-(1,1-difluoroethyl)phenyl]-2-N-prop-1-en-2-ylhepta-1,3,5-triene-2,3-diamine
SMILESC=C(C)N(C(=C)/C(N)=C\C=C(/C)c1cccc(C(C)(F)F)c1)C1CCCC1
InChIInChI=1S/C23H30F2N2/c1-16(2)27(21-11-6-7-12-21)18(4)22(26)14-13-17(3)19-9-8-10-20(15-19)23(5,24)25/h8-10,13-15,21H,1,4,6-7,11-12,26H2,2-3,5H3/b17-13+,22-14+
InChIKeyQPGWQQBHZSWONT-MTPWMXCOSA-N
MW372.50 g/mol
LogP6.34
Rot. Bonds7

About (3E,5E)-2-N-cyclopentyl-6-[3-(1,1-difluoroethyl)phenyl]-2-N-prop-1-en-2-ylhepta-1,3,5-triene-2,3-diamine

(3E,5E)-2-N-cyclopentyl-6-[3-(1,1-difluoroethyl)phenyl]-2-N-prop-1-en-2-ylhepta-1,3,5-triene-2,3-diamine (PubChem CID 137401611) has the molecular formula C23H30F2N2 and a molecular weight of 372.50 g/mol. Its IUPAC name is (3E,5E)-2-N-cyclopentyl-6-[3-(1,1-difluoroethyl)phenyl]-2-N-prop-1-en-2-ylhepta-1,3,5-triene-2,3-diamine.

Molecular Properties

Compound Name(3E,5E)-2-N-cyclopentyl-6-[3-(1,1-difluoroethyl)phenyl]-2-N-prop-1-en-2-ylhepta-1,3,5-triene-2,3-diamine
PubChem CID137401611
Molecular FormulaC23H30F2N2
Molecular Weight372.50 g/mol
Exact Mass372.24
IUPAC Name(3E,5E)-2-N-cyclopentyl-6-[3-(1,1-difluoroethyl)phenyl]-2-N-prop-1-en-2-ylhepta-1,3,5-triene-2,3-diamine
SMILESC=C(C)N(C(=C)/C(N)=C\C=C(/C)c1cccc(C(C)(F)F)c1)C1CCCC1
InChIInChI=1S/C23H30F2N2/c1-16(2)27(21-11-6-7-12-21)18(4)22(26)14-13-17(3)19-9-8-10-20(15-19)23(5,24)25/h8-10,13-15,21H,1,4,6-7,11-12,26H2,2-3,5H3/b17-13+,22-14+
InChIKeyQPGWQQBHZSWONT-MTPWMXCOSA-N
XLogP6.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.50
LogP ≤ 56.34
H-Bond Donors ≤ 51
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 (3E,5E)-2-N-cyclopentyl-6-[3-(1,1-difluoroethyl)phenyl]-2-N-prop-1-en-2-ylhepta-1,3,5-triene-2,3-diamine?
The IUPAC name of (3E,5E)-2-N-cyclopentyl-6-[3-(1,1-difluoroethyl)phenyl]-2-N-prop-1-en-2-ylhepta-1,3,5-triene-2,3-diamine (CID 137401611) is (3E,5E)-2-N-cyclopentyl-6-[3-(1,1-difluoroethyl)phenyl]-2-N-prop-1-en-2-ylhepta-1,3,5-triene-2,3-diamine.
What is the SMILES notation for (3E,5E)-2-N-cyclopentyl-6-[3-(1,1-difluoroethyl)phenyl]-2-N-prop-1-en-2-ylhepta-1,3,5-triene-2,3-diamine?
The canonical SMILES for (3E,5E)-2-N-cyclopentyl-6-[3-(1,1-difluoroethyl)phenyl]-2-N-prop-1-en-2-ylhepta-1,3,5-triene-2,3-diamine is C=C(C)N(C(=C)/C(N)=C\C=C(/C)c1cccc(C(C)(F)F)c1)C1CCCC1.
What is the InChIKey of (3E,5E)-2-N-cyclopentyl-6-[3-(1,1-difluoroethyl)phenyl]-2-N-prop-1-en-2-ylhepta-1,3,5-triene-2,3-diamine?
The InChIKey is QPGWQQBHZSWONT-MTPWMXCOSA-N. The full InChI is InChI=1S/C23H30F2N2/c1-16(2)27(21-11-6-7-12-21)18(4)22(26)14-13-17(3)19-9-8-10-20(15-19)23(5,24)25/h8-10,13-15,21H,1,4,6-7,11-12,26H2,2-3,5H3/b17-13+,22-14+.
What are the key properties of (3E,5E)-2-N-cyclopentyl-6-[3-(1,1-difluoroethyl)phenyl]-2-N-prop-1-en-2-ylhepta-1,3,5-triene-2,3-diamine?
(3E,5E)-2-N-cyclopentyl-6-[3-(1,1-difluoroethyl)phenyl]-2-N-prop-1-en-2-ylhepta-1,3,5-triene-2,3-diamine has a molecular weight of 372.50 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-2-N-cyclopentyl-6-[3-(1,1-difluoroethyl)phenyl]-2-N-prop-1-en-2-ylhepta-1,3,5-triene-2,3-diamine is sourced from PubChem (CID 137401611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).