N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-4-[2-[(4S)-4,5-dihydro-1,3-oxazol-4-yl]ethyl]aniline

C19H17Cl2F3N2O — CID 141327901

IUPACN-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-4-[2-[(4S)-4,5-dihydro-1,3-oxazol-4-yl]ethyl]aniline
SMILESFC(F)(F)C(Nc1ccc(CC[C@H]2COC=N2)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H17Cl2F3N2O/c20-14-7-13(8-15(21)9-14)18(19(22,23)24)26-16-4-1-12(2-5-16)3-6-17-10-27-11-25-17/h1-2,4-5,7-9,11,17-18,26H,3,6,10H2/t17-,18?/m0/s1
InChIKeyUPENBSUBEZQTBA-ZENAZSQFSA-N
MW417.26 g/mol
LogP6.07
Rot. Bonds6

About N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-4-[2-[(4S)-4,5-dihydro-1,3-oxazol-4-yl]ethyl]aniline

N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-4-[2-[(4S)-4,5-dihydro-1,3-oxazol-4-yl]ethyl]aniline (PubChem CID 141327901) has the molecular formula C19H17Cl2F3N2O and a molecular weight of 417.26 g/mol. Its IUPAC name is N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-4-[2-[(4S)-4,5-dihydro-1,3-oxazol-4-yl]ethyl]aniline.

Molecular Properties

Compound NameN-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-4-[2-[(4S)-4,5-dihydro-1,3-oxazol-4-yl]ethyl]aniline
PubChem CID141327901
Molecular FormulaC19H17Cl2F3N2O
Molecular Weight417.26 g/mol
Exact Mass416.07
IUPAC NameN-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-4-[2-[(4S)-4,5-dihydro-1,3-oxazol-4-yl]ethyl]aniline
SMILESFC(F)(F)C(Nc1ccc(CC[C@H]2COC=N2)cc1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H17Cl2F3N2O/c20-14-7-13(8-15(21)9-14)18(19(22,23)24)26-16-4-1-12(2-5-16)3-6-17-10-27-11-25-17/h1-2,4-5,7-9,11,17-18,26H,3,6,10H2/t17-,18?/m0/s1
InChIKeyUPENBSUBEZQTBA-ZENAZSQFSA-N
XLogP6.07
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.26
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-4-[2-[(4S)-4,5-dihydro-1,3-oxazol-4-yl]ethyl]aniline?
The IUPAC name of N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-4-[2-[(4S)-4,5-dihydro-1,3-oxazol-4-yl]ethyl]aniline (CID 141327901) is N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-4-[2-[(4S)-4,5-dihydro-1,3-oxazol-4-yl]ethyl]aniline.
What is the SMILES notation for N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-4-[2-[(4S)-4,5-dihydro-1,3-oxazol-4-yl]ethyl]aniline?
The canonical SMILES for N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-4-[2-[(4S)-4,5-dihydro-1,3-oxazol-4-yl]ethyl]aniline is FC(F)(F)C(Nc1ccc(CC[C@H]2COC=N2)cc1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-4-[2-[(4S)-4,5-dihydro-1,3-oxazol-4-yl]ethyl]aniline?
The InChIKey is UPENBSUBEZQTBA-ZENAZSQFSA-N. The full InChI is InChI=1S/C19H17Cl2F3N2O/c20-14-7-13(8-15(21)9-14)18(19(22,23)24)26-16-4-1-12(2-5-16)3-6-17-10-27-11-25-17/h1-2,4-5,7-9,11,17-18,26H,3,6,10H2/t17-,18?/m0/s1.
What are the key properties of N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-4-[2-[(4S)-4,5-dihydro-1,3-oxazol-4-yl]ethyl]aniline?
N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-4-[2-[(4S)-4,5-dihydro-1,3-oxazol-4-yl]ethyl]aniline has a molecular weight of 417.26 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]-4-[2-[(4S)-4,5-dihydro-1,3-oxazol-4-yl]ethyl]aniline is sourced from PubChem (CID 141327901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).