(3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine

C20H30F2N2 — CID 135224090

IUPAC(3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine
SMILESC/C=C(\N=C(/C)[C@H](NCCCC)C(C)(C)C)c1cc(F)ccc1F
InChIInChI=1S/C20H30F2N2/c1-7-9-12-23-19(20(4,5)6)14(3)24-18(8-2)16-13-15(21)10-11-17(16)22/h8,10-11,13,19,23H,7,9,12H2,1-6H3/b18-8-,24-14+/t19-/m0/s1
InChIKeyJBWIJDVODDLJCV-LFPDFLPNSA-N
MW336.47 g/mol
LogP5.59
Rot. Bonds7

About (3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine

(3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine (PubChem CID 135224090) has the molecular formula C20H30F2N2 and a molecular weight of 336.47 g/mol. Its IUPAC name is (3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine.

Molecular Properties

Compound Name(3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine
PubChem CID135224090
Molecular FormulaC20H30F2N2
Molecular Weight336.47 g/mol
Exact Mass336.24
IUPAC Name(3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine
SMILESC/C=C(\N=C(/C)[C@H](NCCCC)C(C)(C)C)c1cc(F)ccc1F
InChIInChI=1S/C20H30F2N2/c1-7-9-12-23-19(20(4,5)6)14(3)24-18(8-2)16-13-15(21)10-11-17(16)22/h8,10-11,13,19,23H,7,9,12H2,1-6H3/b18-8-,24-14+/t19-/m0/s1
InChIKeyJBWIJDVODDLJCV-LFPDFLPNSA-N
XLogP5.59
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine?
The IUPAC name of (3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine (CID 135224090) is (3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine.
What is the SMILES notation for (3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine?
The canonical SMILES for (3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine is C/C=C(\N=C(/C)[C@H](NCCCC)C(C)(C)C)c1cc(F)ccc1F.
What is the InChIKey of (3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine?
The InChIKey is JBWIJDVODDLJCV-LFPDFLPNSA-N. The full InChI is InChI=1S/C20H30F2N2/c1-7-9-12-23-19(20(4,5)6)14(3)24-18(8-2)16-13-15(21)10-11-17(16)22/h8,10-11,13,19,23H,7,9,12H2,1-6H3/b18-8-,24-14+/t19-/m0/s1.
What are the key properties of (3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine?
(3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine has a molecular weight of 336.47 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-butyl-4-[(Z)-1-(2,5-difluorophenyl)prop-1-enyl]imino-2,2-dimethylpentan-3-amine is sourced from PubChem (CID 135224090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).