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

C29H26F4N2O — CID 66549119

IUPAC(1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
SMILESC[C@@H](NCCC1CN(c2ccc(C(F)(F)F)c(F)c2)c2ccccc2O1)c1cccc2ccccc12
InChIInChI=1S/C29H26F4N2O/c1-19(23-10-6-8-20-7-2-3-9-24(20)23)34-16-15-22-18-35(27-11-4-5-12-28(27)36-22)21-13-14-25(26(30)17-21)29(31,32)33/h2-14,17,19,22,34H,15-16,18H2,1H3/t19-,22?/m1/s1
InChIKeyCMEIGZWDMOROAV-LCQOSCCDSA-N
MW494.53 g/mol
LogP7.64
Rot. Bonds6

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

(1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine (PubChem CID 66549119) has the molecular formula C29H26F4N2O and a molecular weight of 494.53 g/mol. Its IUPAC name is (1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
PubChem CID66549119
Molecular FormulaC29H26F4N2O
Molecular Weight494.53 g/mol
Exact Mass494.20
IUPAC Name(1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
SMILESC[C@@H](NCCC1CN(c2ccc(C(F)(F)F)c(F)c2)c2ccccc2O1)c1cccc2ccccc12
InChIInChI=1S/C29H26F4N2O/c1-19(23-10-6-8-20-7-2-3-9-24(20)23)34-16-15-22-18-35(27-11-4-5-12-28(27)36-22)21-13-14-25(26(30)17-21)29(31,32)33/h2-14,17,19,22,34H,15-16,18H2,1H3/t19-,22?/m1/s1
InChIKeyCMEIGZWDMOROAV-LCQOSCCDSA-N
XLogP7.64
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.53
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine?
The IUPAC name of (1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine (CID 66549119) is (1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine.
What is the SMILES notation for (1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine?
The canonical SMILES for (1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine is C[C@@H](NCCC1CN(c2ccc(C(F)(F)F)c(F)c2)c2ccccc2O1)c1cccc2ccccc12.
What is the InChIKey of (1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine?
The InChIKey is CMEIGZWDMOROAV-LCQOSCCDSA-N. The full InChI is InChI=1S/C29H26F4N2O/c1-19(23-10-6-8-20-7-2-3-9-24(20)23)34-16-15-22-18-35(27-11-4-5-12-28(27)36-22)21-13-14-25(26(30)17-21)29(31,32)33/h2-14,17,19,22,34H,15-16,18H2,1H3/t19-,22?/m1/s1.
What are the key properties of (1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine?
(1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine has a molecular weight of 494.53 g/mol, XLogP of 7.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 66549119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).