(1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine

C14H16BrFN4 — CID 97073001

IUPAC(1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine
SMILESC[C@@H](Cn1cncn1)N[C@@H]1CCc2c(F)ccc(Br)c21
InChIInChI=1S/C14H16BrFN4/c1-9(6-20-8-17-7-18-20)19-13-5-2-10-12(16)4-3-11(15)14(10)13/h3-4,7-9,13,19H,2,5-6H2,1H3/t9-,13+/m0/s1
InChIKeyIUKJWSJPPMPCHA-TVQRCGJNSA-N
MW339.21 g/mol
LogP2.85
Rot. Bonds4

About (1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine

(1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine (PubChem CID 97073001) has the molecular formula C14H16BrFN4 and a molecular weight of 339.21 g/mol. Its IUPAC name is (1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name(1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine
PubChem CID97073001
Molecular FormulaC14H16BrFN4
Molecular Weight339.21 g/mol
Exact Mass338.05
IUPAC Name(1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine
SMILESC[C@@H](Cn1cncn1)N[C@@H]1CCc2c(F)ccc(Br)c21
InChIInChI=1S/C14H16BrFN4/c1-9(6-20-8-17-7-18-20)19-13-5-2-10-12(16)4-3-11(15)14(10)13/h3-4,7-9,13,19H,2,5-6H2,1H3/t9-,13+/m0/s1
InChIKeyIUKJWSJPPMPCHA-TVQRCGJNSA-N
XLogP2.85
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine with MolForge

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Launch Full Analysis

Related Compounds

3-(4-fluorophenyl)-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]cyclobutan-1-amine
CID 99618678
3-(4-fluorophenyl)-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]cyclobutan-1-amine
CID 99618679
2-methyl-N-[1-(1,2,4-triazol-1-yl)propan-2-yl]cyclopentan-1-amine
CID 115714390
4-bromo-N-(1-imidazol-1-ylpropan-2-yl)-2,3-dihydro-1H-inden-1-amine
CID 103910363
(2S)-N-[(4-bromo-3-methylphenyl)methyl]-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 95902252
2-methyl-N-[4-(1,2,4-triazol-1-yl)butan-2-yl]cyclopropan-1-amine
CID 115716745
2-[4-[1-(1,2,4-triazol-1-yl)propan-2-ylamino]piperidin-1-yl]pyridine-3-carbonitrile
CID 56720085
(4S)-6-chloro-N-[(2R)-4-(1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydro-2H-thiochromen-4-amine
CID 97230812
(1R,2R,6S,7S,8R)-N-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]tricyclo[5.2.1.02,6]decan-8-amine
CID 124845430
1-cyclobutyl-1-[(2-fluorophenyl)methyl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 97224479
2-(cyclopropylamino)-3-(1,2,4-triazol-1-yl)propan-1-ol
CID 64809235
N-(pyridin-4-ylmethyl)-1-(1,2,4-triazol-1-yl)propan-2-amine
CID 115595990

Frequently Asked Questions

What is the IUPAC name of (1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of (1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine (CID 97073001) is (1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for (1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for (1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine is C[C@@H](Cn1cncn1)N[C@@H]1CCc2c(F)ccc(Br)c21.
What is the InChIKey of (1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine?
The InChIKey is IUKJWSJPPMPCHA-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H16BrFN4/c1-9(6-20-8-17-7-18-20)19-13-5-2-10-12(16)4-3-11(15)14(10)13/h3-4,7-9,13,19H,2,5-6H2,1H3/t9-,13+/m0/s1.
What are the key properties of (1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine?
(1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine has a molecular weight of 339.21 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-7-bromo-4-fluoro-N-[(2S)-1-(1,2,4-triazol-1-yl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 97073001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).