2-[3-(difluoromethyl)-4-propan-2-yl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol

C19H20F2N4O — CID 166458534

IUPAC2-[3-(difluoromethyl)-4-propan-2-yl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
SMILESCC(C)N1CCc2[nH]c3nnc(-c4ccccc4O)cc3c2C1C(F)F
InChIInChI=1S/C19H20F2N4O/c1-10(2)25-8-7-13-16(17(25)18(20)21)12-9-14(23-24-19(12)22-13)11-5-3-4-6-15(11)26/h3-6,9-10,17-18,26H,7-8H2,1-2H3,(H,22,24)
InChIKeyWVPPNGJISMHSFU-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.90
Rot. Bonds3

About 2-[3-(difluoromethyl)-4-propan-2-yl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol

2-[3-(difluoromethyl)-4-propan-2-yl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol (PubChem CID 166458534) has the molecular formula C19H20F2N4O and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-4-propan-2-yl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-4-propan-2-yl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
PubChem CID166458534
Molecular FormulaC19H20F2N4O
Molecular Weight358.39 g/mol
Exact Mass358.16
IUPAC Name2-[3-(difluoromethyl)-4-propan-2-yl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol
SMILESCC(C)N1CCc2[nH]c3nnc(-c4ccccc4O)cc3c2C1C(F)F
InChIInChI=1S/C19H20F2N4O/c1-10(2)25-8-7-13-16(17(25)18(20)21)12-9-14(23-24-19(12)22-13)11-5-3-4-6-15(11)26/h3-6,9-10,17-18,26H,7-8H2,1-2H3,(H,22,24)
InChIKeyWVPPNGJISMHSFU-UHFFFAOYSA-N
XLogP3.90
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-4-propan-2-yl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The IUPAC name of 2-[3-(difluoromethyl)-4-propan-2-yl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol (CID 166458534) is 2-[3-(difluoromethyl)-4-propan-2-yl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol.
What is the SMILES notation for 2-[3-(difluoromethyl)-4-propan-2-yl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The canonical SMILES for 2-[3-(difluoromethyl)-4-propan-2-yl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol is CC(C)N1CCc2[nH]c3nnc(-c4ccccc4O)cc3c2C1C(F)F.
What is the InChIKey of 2-[3-(difluoromethyl)-4-propan-2-yl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
The InChIKey is WVPPNGJISMHSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O/c1-10(2)25-8-7-13-16(17(25)18(20)21)12-9-14(23-24-19(12)22-13)11-5-3-4-6-15(11)26/h3-6,9-10,17-18,26H,7-8H2,1-2H3,(H,22,24).
What are the key properties of 2-[3-(difluoromethyl)-4-propan-2-yl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol?
2-[3-(difluoromethyl)-4-propan-2-yl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol has a molecular weight of 358.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-4-propan-2-yl-4,8,10,11-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-12-yl]phenol is sourced from PubChem (CID 166458534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).