N-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine

C29H41ClF3N — CID 126666989

IUPACN-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine
SMILESC=C/C=C(C(=C/N(C)C(CCCCCCC)C(=C)C)\CC)/c1cc(Cl)ccc1CCC(F)(F)F
InChIInChI=1S/C29H41ClF3N/c1-7-10-11-12-13-15-28(22(4)5)34(6)21-23(9-3)26(14-8-2)27-20-25(30)17-16-24(27)18-19-29(31,32)33/h8,14,16-17,20-21,28H,2,4,7,9-13,15,18-19H2,1,3,5-6H3/b23-21-,26-14+
InChIKeyACQVYWBEUSKSPE-OEOOJTCSSA-N
MW496.10 g/mol
LogP9.94
Rot. Bonds15

About N-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine

N-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine (PubChem CID 126666989) has the molecular formula C29H41ClF3N and a molecular weight of 496.10 g/mol. Its IUPAC name is N-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine.

Molecular Properties

Compound NameN-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine
PubChem CID126666989
Molecular FormulaC29H41ClF3N
Molecular Weight496.10 g/mol
Exact Mass495.29
IUPAC NameN-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine
SMILESC=C/C=C(C(=C/N(C)C(CCCCCCC)C(=C)C)\CC)/c1cc(Cl)ccc1CCC(F)(F)F
InChIInChI=1S/C29H41ClF3N/c1-7-10-11-12-13-15-28(22(4)5)34(6)21-23(9-3)26(14-8-2)27-20-25(30)17-16-24(27)18-19-29(31,32)33/h8,14,16-17,20-21,28H,2,4,7,9-13,15,18-19H2,1,3,5-6H3/b23-21-,26-14+
InChIKeyACQVYWBEUSKSPE-OEOOJTCSSA-N
XLogP9.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.10
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine?
The IUPAC name of N-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine (CID 126666989) is N-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine.
What is the SMILES notation for N-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine?
The canonical SMILES for N-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine is C=C/C=C(C(=C/N(C)C(CCCCCCC)C(=C)C)\CC)/c1cc(Cl)ccc1CCC(F)(F)F.
What is the InChIKey of N-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine?
The InChIKey is ACQVYWBEUSKSPE-OEOOJTCSSA-N. The full InChI is InChI=1S/C29H41ClF3N/c1-7-10-11-12-13-15-28(22(4)5)34(6)21-23(9-3)26(14-8-2)27-20-25(30)17-16-24(27)18-19-29(31,32)33/h8,14,16-17,20-21,28H,2,4,7,9-13,15,18-19H2,1,3,5-6H3/b23-21-,26-14+.
What are the key properties of N-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine?
N-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine has a molecular weight of 496.10 g/mol, XLogP of 9.94, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3Z)-3-[5-chloro-2-(3,3,3-trifluoropropyl)phenyl]-2-ethylhexa-1,3,5-trienyl]-N,2-dimethyldec-1-en-3-amine is sourced from PubChem (CID 126666989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).