1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine

C19H16BrCl2F3N2 — CID 87167414

IUPAC1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)cc1Br
InChIInChI=1S/C19H16BrCl2F3N2/c1-26-9-12-3-2-11(4-16(12)20)17-8-18(10-27-17,19(23,24)25)13-5-14(21)7-15(22)6-13/h2-7,10,17,26H,8-9H2,1H3
InChIKeyCWORSEOROZCBTC-UHFFFAOYSA-N
MW480.16 g/mol
LogP6.49
Rot. Bonds4

About 1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine

1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine (PubChem CID 87167414) has the molecular formula C19H16BrCl2F3N2 and a molecular weight of 480.16 g/mol. Its IUPAC name is 1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine
PubChem CID87167414
Molecular FormulaC19H16BrCl2F3N2
Molecular Weight480.16 g/mol
Exact Mass477.98
IUPAC Name1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)cc1Br
InChIInChI=1S/C19H16BrCl2F3N2/c1-26-9-12-3-2-11(4-16(12)20)17-8-18(10-27-17,19(23,24)25)13-5-14(21)7-15(22)6-13/h2-7,10,17,26H,8-9H2,1H3
InChIKeyCWORSEOROZCBTC-UHFFFAOYSA-N
XLogP6.49
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.16
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine (CID 87167414) is 1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine is CNCc1ccc(C2CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C=N2)cc1Br.
What is the InChIKey of 1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine?
The InChIKey is CWORSEOROZCBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrCl2F3N2/c1-26-9-12-3-2-11(4-16(12)20)17-8-18(10-27-17,19(23,24)25)13-5-14(21)7-15(22)6-13/h2-7,10,17,26H,8-9H2,1H3.
What are the key properties of 1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine?
1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine has a molecular weight of 480.16 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-[4-(3,5-dichlorophenyl)-4-(trifluoromethyl)-2,3-dihydropyrrol-2-yl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 87167414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).