[(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine

C17H13F7N2O — CID 87494129

IUPAC[(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESNC[C@@H]1CNc2cc(F)cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2O1
InChIInChI=1S/C17H13F7N2O/c18-9-4-12(15-14(5-9)26-7-10(6-25)27-15)11-2-1-8(16(19,20)21)3-13(11)17(22,23)24/h1-5,10,26H,6-7,25H2/t10-/m1/s1
InChIKeyKSWOBVKYFSUCEV-SNVBAGLBSA-N
MW394.29 g/mol
LogP4.66
Rot. Bonds2

About [(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine

[(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (PubChem CID 87494129) has the molecular formula C17H13F7N2O and a molecular weight of 394.29 g/mol. Its IUPAC name is [(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.

Molecular Properties

Compound Name[(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
PubChem CID87494129
Molecular FormulaC17H13F7N2O
Molecular Weight394.29 g/mol
Exact Mass394.09
IUPAC Name[(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESNC[C@@H]1CNc2cc(F)cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2O1
InChIInChI=1S/C17H13F7N2O/c18-9-4-12(15-14(5-9)26-7-10(6-25)27-15)11-2-1-8(16(19,20)21)3-13(11)17(22,23)24/h1-5,10,26H,6-7,25H2/t10-/m1/s1
InChIKeyKSWOBVKYFSUCEV-SNVBAGLBSA-N
XLogP4.66
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[8-[4-methyl-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 68553629
[8-(2,6-dichloro-4-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 68549954
[8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 68554266
[8-(2,6-dichloro-3,5-difluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 87493089
[(2S)-8-(2-chloro-6-fluorophenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 68550001
4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-3-(trifluoromethyl)phenol
CID 70301922
[(2R)-6-fluoro-8-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-2-yl]methanamine
CID 15940770
[(2S)-8-(2,6-dichloro-3,5-difluorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 87495050
4-[(3S)-3-(aminomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]-5-(trifluoromethyl)benzene-1,2-diol
CID 25026661
4-[(2R)-2-(aminomethyl)-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-5-(trifluoromethyl)benzene-1,2-diol
CID 25010106
[8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 24985007
[(2R)-8-[2,6-dichloro-4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
CID 68549155

Frequently Asked Questions

What is the IUPAC name of [(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The IUPAC name of [(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (CID 87494129) is [(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.
What is the SMILES notation for [(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The canonical SMILES for [(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is NC[C@@H]1CNc2cc(F)cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2O1.
What is the InChIKey of [(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The InChIKey is KSWOBVKYFSUCEV-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H13F7N2O/c18-9-4-12(15-14(5-9)26-7-10(6-25)27-15)11-2-1-8(16(19,20)21)3-13(11)17(22,23)24/h1-5,10,26H,6-7,25H2/t10-/m1/s1.
What are the key properties of [(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
[(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine has a molecular weight of 394.29 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-8-[2,4-bis(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is sourced from PubChem (CID 87494129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).