6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine

C17H13BrF3N3 — CID 175538476

IUPAC6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine
SMILESCC(Nc1ncnc2ccc(Br)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C17H13BrF3N3/c1-9(11-3-2-4-12(15(11)19)16(20)21)24-17-13-7-10(18)5-6-14(13)22-8-23-17/h2-9,16H,1H3,(H,22,23,24)
InChIKeyAJNYZHUIYUWGIT-UHFFFAOYSA-N
MW396.21 g/mol
LogP5.64
Rot. Bonds4

About 6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine

6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine (PubChem CID 175538476) has the molecular formula C17H13BrF3N3 and a molecular weight of 396.21 g/mol. Its IUPAC name is 6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine
PubChem CID175538476
Molecular FormulaC17H13BrF3N3
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Name6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine
SMILESCC(Nc1ncnc2ccc(Br)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C17H13BrF3N3/c1-9(11-3-2-4-12(15(11)19)16(20)21)24-17-13-7-10(18)5-6-14(13)22-8-23-17/h2-9,16H,1H3,(H,22,23,24)
InChIKeyAJNYZHUIYUWGIT-UHFFFAOYSA-N
XLogP5.64
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.21
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-2-methylquinazolin-4-amine
CID 166541195
6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-8-ethoxypyrido[3,4-d]pyrimidin-4-amine
CID 175961562
6-[1-(difluoromethyl)cyclopropyl]-4-[1-[3-(difluoromethyl)-2-fluorophenyl]ethylamino]pyrido[4,3-d]pyrimidin-7-one
CID 155431760
6-[1-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751268
6-bromo-N-[(1R)-1-(1,2-oxazol-3-yl)ethyl]quinazolin-4-amine
CID 97257160
N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-7-methoxy-6-(1-oxo-3,6-dihydro-2H-thiopyran-4-yl)quinazolin-4-amine
CID 170316445
6-bromo-N-[1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]quinazolin-4-amine
CID 133363919
(2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid
CID 725459
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-bromoquinazolin-4-amine
CID 175277359
8-bromo-6-[(1S)-2-(difluoromethyl)cyclopropyl]-4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]pyrido[4,3-d]pyrimidin-7-one
CID 138751013
7-chloro-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-thiomorpholin-4-ylpyrido[2,3-d]pyrimidin-4-amine
CID 164919015
6-fluoro-N-propan-2-ylquinazolin-4-amine
CID 71684168

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine?
The IUPAC name of 6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine (CID 175538476) is 6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine?
The canonical SMILES for 6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine is CC(Nc1ncnc2ccc(Br)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine?
The InChIKey is AJNYZHUIYUWGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N3/c1-9(11-3-2-4-12(15(11)19)16(20)21)24-17-13-7-10(18)5-6-14(13)22-8-23-17/h2-9,16H,1H3,(H,22,23,24).
What are the key properties of 6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine?
6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine has a molecular weight of 396.21 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 175538476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).