N-[2-[6-fluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine

C30H28F4N2O — CID 77137967

IUPACN-[2-[6-fluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
SMILESCc1ccc(N2CC(CCNC(C)c3cccc4ccccc34)Oc3ccc(F)cc32)cc1C(F)(F)F
InChIInChI=1S/C30H28F4N2O/c1-19-10-12-23(17-27(19)30(32,33)34)36-18-24(37-29-13-11-22(31)16-28(29)36)14-15-35-20(2)25-9-5-7-21-6-3-4-8-26(21)25/h3-13,16-17,20,24,35H,14-15,18H2,1-2H3
InChIKeyMKYHUTLVSLEOJT-UHFFFAOYSA-N
MW508.56 g/mol
LogP7.95
Rot. Bonds6

About N-[2-[6-fluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine

N-[2-[6-fluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine (PubChem CID 77137967) has the molecular formula C30H28F4N2O and a molecular weight of 508.56 g/mol. Its IUPAC name is N-[2-[6-fluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound NameN-[2-[6-fluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
PubChem CID77137967
Molecular FormulaC30H28F4N2O
Molecular Weight508.56 g/mol
Exact Mass508.21
IUPAC NameN-[2-[6-fluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
SMILESCc1ccc(N2CC(CCNC(C)c3cccc4ccccc34)Oc3ccc(F)cc32)cc1C(F)(F)F
InChIInChI=1S/C30H28F4N2O/c1-19-10-12-23(17-27(19)30(32,33)34)36-18-24(37-29-13-11-22(31)16-28(29)36)14-15-35-20(2)25-9-5-7-21-6-3-4-8-26(21)25/h3-13,16-17,20,24,35H,14-15,18H2,1-2H3
InChIKeyMKYHUTLVSLEOJT-UHFFFAOYSA-N
XLogP7.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.56
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[6-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
CID 77137969
(1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
CID 66549119
5-[6-fluoro-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methylbenzoic acid;hydrochloride
CID 66549755
N-[2-[8-fluoro-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
CID 77137819
methyl 3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 158910336
2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid
CID 77488871
2-[4-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid
CID 158788380
(1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine
CID 66551320
2-fluoro-3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-6-methylbenzoic acid;hydrochloride
CID 158436473
2-[3-[6-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid;hydrochloride
CID 159541715
methyl 2-fluoro-5-[7-fluoro-2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 161368523
2-[3-[5-fluoro-2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenoxy]acetic acid
CID 77137929

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-fluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine?
The IUPAC name of N-[2-[6-fluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine (CID 77137967) is N-[2-[6-fluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine.
What is the SMILES notation for N-[2-[6-fluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine?
The canonical SMILES for N-[2-[6-fluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine is Cc1ccc(N2CC(CCNC(C)c3cccc4ccccc34)Oc3ccc(F)cc32)cc1C(F)(F)F.
What is the InChIKey of N-[2-[6-fluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine?
The InChIKey is MKYHUTLVSLEOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N2O/c1-19-10-12-23(17-27(19)30(32,33)34)36-18-24(37-29-13-11-22(31)16-28(29)36)14-15-35-20(2)25-9-5-7-21-6-3-4-8-26(21)25/h3-13,16-17,20,24,35H,14-15,18H2,1-2H3.
What are the key properties of N-[2-[6-fluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine?
N-[2-[6-fluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine has a molecular weight of 508.56 g/mol, XLogP of 7.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-fluoro-4-[4-methyl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 77137967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).