N-[(E)-[1-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enylidene]amino]-N-methylmethanamine

C12H12BrF3N2 — CID 172958022

IUPACN-[(E)-[1-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enylidene]amino]-N-methylmethanamine
SMILESC=C(/C(=N/N(C)C)c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H12BrF3N2/c1-8(12(14,15)16)11(17-18(2)3)9-4-6-10(13)7-5-9/h4-7H,1H2,2-3H3/b17-11-
InChIKeyDUWQPYYIBUDMCL-BOPFTXTBSA-N
MW321.14 g/mol
LogP3.83
Rot. Bonds3

About N-[(E)-[1-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enylidene]amino]-N-methylmethanamine

N-[(E)-[1-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enylidene]amino]-N-methylmethanamine (PubChem CID 172958022) has the molecular formula C12H12BrF3N2 and a molecular weight of 321.14 g/mol. Its IUPAC name is N-[(E)-[1-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enylidene]amino]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(E)-[1-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enylidene]amino]-N-methylmethanamine
PubChem CID172958022
Molecular FormulaC12H12BrF3N2
Molecular Weight321.14 g/mol
Exact Mass320.01
IUPAC NameN-[(E)-[1-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enylidene]amino]-N-methylmethanamine
SMILESC=C(/C(=N/N(C)C)c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C12H12BrF3N2/c1-8(12(14,15)16)11(17-18(2)3)9-4-6-10(13)7-5-9/h4-7H,1H2,2-3H3/b17-11-
InChIKeyDUWQPYYIBUDMCL-BOPFTXTBSA-N
XLogP3.83
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-bromophenyl)-2,2,2-trifluoro-N-trimethylsilylethanimine
CID 58611153
Ethanone, hydrazone
CID 5380952
1-Bromo-4-(1-diazo-2,2,2-trifluoroethyl)benzene
CID 101882224
N-methyl-N-[(E)-(2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentylidene)amino]methanamine
CID 135030967
(E)-1-(4-bromophenyl)-2,2-difluoro-N-trimethylsilylethanimine
CID 135057207
N-methyl-N-[(Z)-(2,2,2-trifluoro-1-phenylethylidene)amino]methanamine
CID 138963203
(3S)-5-(4-bromophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 139182438
N-methyl-N-[(Z)-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoro-1-phenylheptylidene)amino]methanamine
CID 164682175
N-methyl-N-[(Z)-(2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentylidene)amino]methanamine
CID 164682309
(1-(4-Bromophenyl)ethylidene)hydrazine
CID 267965
5-(4-bromophenyl)-7-(trifluoromethyl)-3,6-dihydro-2H-1,4-diazepine
CID 132470818
1-(4-Bromophenyl)-2,2,2-trifluoroethanimine
CID 12164754

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enylidene]amino]-N-methylmethanamine?
The IUPAC name of N-[(E)-[1-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enylidene]amino]-N-methylmethanamine (CID 172958022) is N-[(E)-[1-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enylidene]amino]-N-methylmethanamine.
What is the SMILES notation for N-[(E)-[1-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enylidene]amino]-N-methylmethanamine?
The canonical SMILES for N-[(E)-[1-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enylidene]amino]-N-methylmethanamine is C=C(/C(=N/N(C)C)c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of N-[(E)-[1-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enylidene]amino]-N-methylmethanamine?
The InChIKey is DUWQPYYIBUDMCL-BOPFTXTBSA-N. The full InChI is InChI=1S/C12H12BrF3N2/c1-8(12(14,15)16)11(17-18(2)3)9-4-6-10(13)7-5-9/h4-7H,1H2,2-3H3/b17-11-.
What are the key properties of N-[(E)-[1-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enylidene]amino]-N-methylmethanamine?
N-[(E)-[1-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enylidene]amino]-N-methylmethanamine has a molecular weight of 321.14 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-bromophenyl)-2-(trifluoromethyl)prop-2-enylidene]amino]-N-methylmethanamine is sourced from PubChem (CID 172958022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).