(3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine

C23H38F2N2O — CID 144747433

IUPAC(3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine
SMILESC=c1cc(CCC)c(C(=O)NCC(C)(F)F)c/c1=C/CCC.CCC(C)CN
InChIInChI=1S/C18H25F2NO.C5H13N/c1-5-7-9-14-11-16(15(8-6-2)10-13(14)3)17(22)21-12-18(4,19)20;1-3-5(2)4-6/h9-11H,3,5-8,12H2,1-2,4H3,(H,21,22);5H,3-4,6H2,1-2H3/b14-9-;
InChIKeyNNHACLACWSVNEO-WQRRWHLMSA-N
MW396.57 g/mol
LogP4.01
Rot. Bonds9

About (3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine

(3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine (PubChem CID 144747433) has the molecular formula C23H38F2N2O and a molecular weight of 396.57 g/mol. Its IUPAC name is (3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine.

Molecular Properties

Compound Name(3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine
PubChem CID144747433
Molecular FormulaC23H38F2N2O
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Name(3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine
SMILESC=c1cc(CCC)c(C(=O)NCC(C)(F)F)c/c1=C/CCC.CCC(C)CN
InChIInChI=1S/C18H25F2NO.C5H13N/c1-5-7-9-14-11-16(15(8-6-2)10-13(14)3)17(22)21-12-18(4,19)20;1-3-5(2)4-6/h9-11H,3,5-8,12H2,1-2,4H3,(H,21,22);5H,3-4,6H2,1-2H3/b14-9-;
InChIKeyNNHACLACWSVNEO-WQRRWHLMSA-N
XLogP4.01
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine?
The IUPAC name of (3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine (CID 144747433) is (3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine.
What is the SMILES notation for (3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine?
The canonical SMILES for (3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine is C=c1cc(CCC)c(C(=O)NCC(C)(F)F)c/c1=C/CCC.CCC(C)CN.
What is the InChIKey of (3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine?
The InChIKey is NNHACLACWSVNEO-WQRRWHLMSA-N. The full InChI is InChI=1S/C18H25F2NO.C5H13N/c1-5-7-9-14-11-16(15(8-6-2)10-13(14)3)17(22)21-12-18(4,19)20;1-3-5(2)4-6/h9-11H,3,5-8,12H2,1-2,4H3,(H,21,22);5H,3-4,6H2,1-2H3/b14-9-;.
What are the key properties of (3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine?
(3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine has a molecular weight of 396.57 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-butylidene-N-(2,2-difluoropropyl)-4-methylidene-6-propylcyclohexa-1,5-diene-1-carboxamide;2-methylbutan-1-amine is sourced from PubChem (CID 144747433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).