[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine

C16H15F3N2O — CID 172543042

IUPAC[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine
SMILESNCC1CN(c2ccc(C(F)(F)F)cc2)c2ccccc2O1
InChIInChI=1S/C16H15F3N2O/c17-16(18,19)11-5-7-12(8-6-11)21-10-13(9-20)22-15-4-2-1-3-14(15)21/h1-8,13H,9-10,20H2
InChIKeyWURCFJJWYDFFNF-UHFFFAOYSA-N
MW308.30 g/mol
LogP3.56
Rot. Bonds2

About [4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine

[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine (PubChem CID 172543042) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is [4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine.

Molecular Properties

Compound Name[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine
PubChem CID172543042
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine
SMILESNCC1CN(c2ccc(C(F)(F)F)cc2)c2ccccc2O1
InChIInChI=1S/C16H15F3N2O/c17-16(18,19)11-5-7-12(8-6-11)21-10-13(9-20)22-15-4-2-1-3-14(15)21/h1-8,13H,9-10,20H2
InChIKeyWURCFJJWYDFFNF-UHFFFAOYSA-N
XLogP3.56
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-phenyl-2,3-dihydro-1,4-benzoxazin-2-yl)methanamine
CID 19748826
N-[[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]prop-2-enamide
CID 172543060
[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-3-yl]methanamine
CID 172543034
(5S)-5-(aminomethyl)-3-[4-[4-(2-chlorophenyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 142669210
6-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]morpholin-3-one
CID 115060288
6-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-2-one
CID 115009784
(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172542995
1-methyl-3-[4-(trifluoromethyl)phenyl]-1,2-dihydrobenzo[e]indole
CID 163282297
5-(aminomethyl)-3-(4-fluorophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 71779050
5-(aminomethyl)-3-(2-bromophenyl)-1,3-oxazolidin-2-one
CID 82023132
N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
CID 77137819
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053

Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine?
The IUPAC name of [4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine (CID 172543042) is [4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine.
What is the SMILES notation for [4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine?
The canonical SMILES for [4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine is NCC1CN(c2ccc(C(F)(F)F)cc2)c2ccccc2O1.
What is the InChIKey of [4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine?
The InChIKey is WURCFJJWYDFFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O/c17-16(18,19)11-5-7-12(8-6-11)21-10-13(9-20)22-15-4-2-1-3-14(15)21/h1-8,13H,9-10,20H2.
What are the key properties of [4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine?
[4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine has a molecular weight of 308.30 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine is sourced from PubChem (CID 172543042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).