(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4H-quinazolin-2-yl]-3,3,3-trifluoropropan-1-amine

C17H13ClF5N3 — CID 90237393

IUPAC(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4H-quinazolin-2-yl]-3,3,3-trifluoropropan-1-amine
SMILESN[C@@H](CC(F)(F)F)C1=Nc2cccc(Cl)c2CN1c1cc(F)cc(F)c1
InChIInChI=1S/C17H13ClF5N3/c18-13-2-1-3-15-12(13)8-26(11-5-9(19)4-10(20)6-11)16(25-15)14(24)7-17(21,22)23/h1-6,14H,7-8,24H2/t14-/m0/s1
InChIKeyMPRDGMWYHVMBRM-AWEZNQCLSA-N
MW389.76 g/mol
LogP4.95
Rot. Bonds3

About (1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4H-quinazolin-2-yl]-3,3,3-trifluoropropan-1-amine

(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4H-quinazolin-2-yl]-3,3,3-trifluoropropan-1-amine (PubChem CID 90237393) has the molecular formula C17H13ClF5N3 and a molecular weight of 389.76 g/mol. Its IUPAC name is (1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4H-quinazolin-2-yl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4H-quinazolin-2-yl]-3,3,3-trifluoropropan-1-amine
PubChem CID90237393
Molecular FormulaC17H13ClF5N3
Molecular Weight389.76 g/mol
Exact Mass389.07
IUPAC Name(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4H-quinazolin-2-yl]-3,3,3-trifluoropropan-1-amine
SMILESN[C@@H](CC(F)(F)F)C1=Nc2cccc(Cl)c2CN1c1cc(F)cc(F)c1
InChIInChI=1S/C17H13ClF5N3/c18-13-2-1-3-15-12(13)8-26(11-5-9(19)4-10(20)6-11)16(25-15)14(24)7-17(21,22)23/h1-6,14H,7-8,24H2/t14-/m0/s1
InChIKeyMPRDGMWYHVMBRM-AWEZNQCLSA-N
XLogP4.95
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.76
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4H-quinazolin-2-yl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of (1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4H-quinazolin-2-yl]-3,3,3-trifluoropropan-1-amine (CID 90237393) is (1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4H-quinazolin-2-yl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for (1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4H-quinazolin-2-yl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for (1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4H-quinazolin-2-yl]-3,3,3-trifluoropropan-1-amine is N[C@@H](CC(F)(F)F)C1=Nc2cccc(Cl)c2CN1c1cc(F)cc(F)c1.
What is the InChIKey of (1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4H-quinazolin-2-yl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is MPRDGMWYHVMBRM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H13ClF5N3/c18-13-2-1-3-15-12(13)8-26(11-5-9(19)4-10(20)6-11)16(25-15)14(24)7-17(21,22)23/h1-6,14H,7-8,24H2/t14-/m0/s1.
What are the key properties of (1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4H-quinazolin-2-yl]-3,3,3-trifluoropropan-1-amine?
(1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4H-quinazolin-2-yl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 389.76 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-chloro-3-(3,5-difluorophenyl)-4H-quinazolin-2-yl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 90237393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).