N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(trifluoromethyl)aniline

C24H21F4N3 — CID 19766234

IUPACN-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(trifluoromethyl)aniline
SMILESCN1c2ccccc2C(c2ccccc2F)=NCC1CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H21F4N3/c1-31-18(14-29-17-8-6-7-16(13-17)24(26,27)28)15-30-23(19-9-2-4-11-21(19)25)20-10-3-5-12-22(20)31/h2-13,18,29H,14-15H2,1H3
InChIKeyUCJYVPYJDOOMRP-UHFFFAOYSA-N
MW427.45 g/mol
LogP5.61
Rot. Bonds4

About N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(trifluoromethyl)aniline

N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(trifluoromethyl)aniline (PubChem CID 19766234) has the molecular formula C24H21F4N3 and a molecular weight of 427.45 g/mol. Its IUPAC name is N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(trifluoromethyl)aniline
PubChem CID19766234
Molecular FormulaC24H21F4N3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC NameN-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(trifluoromethyl)aniline
SMILESCN1c2ccccc2C(c2ccccc2F)=NCC1CNc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H21F4N3/c1-31-18(14-29-17-8-6-7-16(13-17)24(26,27)28)15-30-23(19-9-2-4-11-21(19)25)20-10-3-5-12-22(20)31/h2-13,18,29H,14-15H2,1H3
InChIKeyUCJYVPYJDOOMRP-UHFFFAOYSA-N
XLogP5.61
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(trifluoromethyl)aniline (CID 19766234) is N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(trifluoromethyl)aniline is CN1c2ccccc2C(c2ccccc2F)=NCC1CNc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(trifluoromethyl)aniline?
The InChIKey is UCJYVPYJDOOMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3/c1-31-18(14-29-17-8-6-7-16(13-17)24(26,27)28)15-30-23(19-9-2-4-11-21(19)25)20-10-3-5-12-22(20)31/h2-13,18,29H,14-15H2,1H3.
What are the key properties of N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(trifluoromethyl)aniline?
N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(trifluoromethyl)aniline has a molecular weight of 427.45 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 19766234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).