(E)-2-methyl-N-[(Z)-prop-1-enyl]but-1-en-1-amine;2-methyl-1-propoxy-4-(trifluoromethyl)benzene

C19H28F3NO — CID 143737585

IUPAC(E)-2-methyl-N-[(Z)-prop-1-enyl]but-1-en-1-amine;2-methyl-1-propoxy-4-(trifluoromethyl)benzene
SMILESC/C=C\N/C=C(\C)CC.CCCOc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C11H13F3O.C8H15N/c1-3-6-15-10-5-4-9(7-8(10)2)11(12,13)14;1-4-6-9-7-8(3)5-2/h4-5,7H,3,6H2,1-2H3;4,6-7,9H,5H2,1-3H3/b;6-4-,8-7+
InChIKeyNRCVOYYQBWXVKV-ZTUZPXRQSA-N
MW343.43 g/mol
LogP6.23
Rot. Bonds6

About (E)-2-methyl-N-[(Z)-prop-1-enyl]but-1-en-1-amine;2-methyl-1-propoxy-4-(trifluoromethyl)benzene

(E)-2-methyl-N-[(Z)-prop-1-enyl]but-1-en-1-amine;2-methyl-1-propoxy-4-(trifluoromethyl)benzene (PubChem CID 143737585) has the molecular formula C19H28F3NO and a molecular weight of 343.43 g/mol. Its IUPAC name is (E)-2-methyl-N-[(Z)-prop-1-enyl]but-1-en-1-amine;2-methyl-1-propoxy-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name(E)-2-methyl-N-[(Z)-prop-1-enyl]but-1-en-1-amine;2-methyl-1-propoxy-4-(trifluoromethyl)benzene
PubChem CID143737585
Molecular FormulaC19H28F3NO
Molecular Weight343.43 g/mol
Exact Mass343.21
IUPAC Name(E)-2-methyl-N-[(Z)-prop-1-enyl]but-1-en-1-amine;2-methyl-1-propoxy-4-(trifluoromethyl)benzene
SMILESC/C=C\N/C=C(\C)CC.CCCOc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C11H13F3O.C8H15N/c1-3-6-15-10-5-4-9(7-8(10)2)11(12,13)14;1-4-6-9-7-8(3)5-2/h4-5,7H,3,6H2,1-2H3;4,6-7,9H,5H2,1-3H3/b;6-4-,8-7+
InChIKeyNRCVOYYQBWXVKV-ZTUZPXRQSA-N
XLogP6.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-N-[(Z)-prop-1-enyl]but-1-en-1-amine;2-methyl-1-propoxy-4-(trifluoromethyl)benzene?
The IUPAC name of (E)-2-methyl-N-[(Z)-prop-1-enyl]but-1-en-1-amine;2-methyl-1-propoxy-4-(trifluoromethyl)benzene (CID 143737585) is (E)-2-methyl-N-[(Z)-prop-1-enyl]but-1-en-1-amine;2-methyl-1-propoxy-4-(trifluoromethyl)benzene.
What is the SMILES notation for (E)-2-methyl-N-[(Z)-prop-1-enyl]but-1-en-1-amine;2-methyl-1-propoxy-4-(trifluoromethyl)benzene?
The canonical SMILES for (E)-2-methyl-N-[(Z)-prop-1-enyl]but-1-en-1-amine;2-methyl-1-propoxy-4-(trifluoromethyl)benzene is C/C=C\N/C=C(\C)CC.CCCOc1ccc(C(F)(F)F)cc1C.
What is the InChIKey of (E)-2-methyl-N-[(Z)-prop-1-enyl]but-1-en-1-amine;2-methyl-1-propoxy-4-(trifluoromethyl)benzene?
The InChIKey is NRCVOYYQBWXVKV-ZTUZPXRQSA-N. The full InChI is InChI=1S/C11H13F3O.C8H15N/c1-3-6-15-10-5-4-9(7-8(10)2)11(12,13)14;1-4-6-9-7-8(3)5-2/h4-5,7H,3,6H2,1-2H3;4,6-7,9H,5H2,1-3H3/b;6-4-,8-7+.
What are the key properties of (E)-2-methyl-N-[(Z)-prop-1-enyl]but-1-en-1-amine;2-methyl-1-propoxy-4-(trifluoromethyl)benzene?
(E)-2-methyl-N-[(Z)-prop-1-enyl]but-1-en-1-amine;2-methyl-1-propoxy-4-(trifluoromethyl)benzene has a molecular weight of 343.43 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-[(Z)-prop-1-enyl]but-1-en-1-amine;2-methyl-1-propoxy-4-(trifluoromethyl)benzene is sourced from PubChem (CID 143737585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).