4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile

C17H13F3N2 — CID 68927590

IUPAC4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N[C@@H]2CCc3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C17H13F3N2/c18-17(19,20)15-9-13(7-5-12(15)10-21)22-16-8-6-11-3-1-2-4-14(11)16/h1-5,7,9,16,22H,6,8H2/t16-/m1/s1
InChIKeyRMWJVMQHQUARIE-MRXNPFEDSA-N
MW302.30 g/mol
LogP4.68
Rot. Bonds2

About 4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile

4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 68927590) has the molecular formula C17H13F3N2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID68927590
Molecular FormulaC17H13F3N2
Molecular Weight302.30 g/mol
Exact Mass302.10
IUPAC Name4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N[C@@H]2CCc3ccccc32)cc1C(F)(F)F
InChIInChI=1S/C17H13F3N2/c18-17(19,20)15-9-13(7-5-12(15)10-21)22-16-8-6-11-3-1-2-4-14(11)16/h1-5,7,9,16,22H,6,8H2/t16-/m1/s1
InChIKeyRMWJVMQHQUARIE-MRXNPFEDSA-N
XLogP4.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile (CID 68927590) is 4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N[C@@H]2CCc3ccccc32)cc1C(F)(F)F.
What is the InChIKey of 4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RMWJVMQHQUARIE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H13F3N2/c18-17(19,20)15-9-13(7-5-12(15)10-21)22-16-8-6-11-3-1-2-4-14(11)16/h1-5,7,9,16,22H,6,8H2/t16-/m1/s1.
What are the key properties of 4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 302.30 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 68927590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).