1-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]iminopropan-2-amine

C26H30F4N2 — CID 139439333

IUPAC1-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]iminopropan-2-amine
SMILESC/C=C(\N=C\C(C)N)c1ccc(C2CCC2)c(CCc2cccc(C(F)(F)F)c2C)c1F
InChIInChI=1S/C26H30F4N2/c1-4-24(32-15-16(2)31)22-14-13-20(19-8-5-9-19)21(25(22)27)12-11-18-7-6-10-23(17(18)3)26(28,29)30/h4,6-7,10,13-16,19H,5,8-9,11-12,31H2,1-3H3/b24-4-,32-15+
InChIKeyWRWKVDWEQFLRPX-JWNYKZJKSA-N
MW446.53 g/mol
LogP6.98
Rot. Bonds7

About 1-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]iminopropan-2-amine

1-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]iminopropan-2-amine (PubChem CID 139439333) has the molecular formula C26H30F4N2 and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]iminopropan-2-amine.

Molecular Properties

Compound Name1-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]iminopropan-2-amine
PubChem CID139439333
Molecular FormulaC26H30F4N2
Molecular Weight446.53 g/mol
Exact Mass446.23
IUPAC Name1-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]iminopropan-2-amine
SMILESC/C=C(\N=C\C(C)N)c1ccc(C2CCC2)c(CCc2cccc(C(F)(F)F)c2C)c1F
InChIInChI=1S/C26H30F4N2/c1-4-24(32-15-16(2)31)22-14-13-20(19-8-5-9-19)21(25(22)27)12-11-18-7-6-10-23(17(18)3)26(28,29)30/h4,6-7,10,13-16,19H,5,8-9,11-12,31H2,1-3H3/b24-4-,32-15+
InChIKeyWRWKVDWEQFLRPX-JWNYKZJKSA-N
XLogP6.98
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]iminopropan-2-amine?
The IUPAC name of 1-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]iminopropan-2-amine (CID 139439333) is 1-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]iminopropan-2-amine.
What is the SMILES notation for 1-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]iminopropan-2-amine?
The canonical SMILES for 1-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]iminopropan-2-amine is C/C=C(\N=C\C(C)N)c1ccc(C2CCC2)c(CCc2cccc(C(F)(F)F)c2C)c1F.
What is the InChIKey of 1-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]iminopropan-2-amine?
The InChIKey is WRWKVDWEQFLRPX-JWNYKZJKSA-N. The full InChI is InChI=1S/C26H30F4N2/c1-4-24(32-15-16(2)31)22-14-13-20(19-8-5-9-19)21(25(22)27)12-11-18-7-6-10-23(17(18)3)26(28,29)30/h4,6-7,10,13-16,19H,5,8-9,11-12,31H2,1-3H3/b24-4-,32-15+.
What are the key properties of 1-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]iminopropan-2-amine?
1-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]iminopropan-2-amine has a molecular weight of 446.53 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-[4-cyclobutyl-2-fluoro-3-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]iminopropan-2-amine is sourced from PubChem (CID 139439333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).