N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine

C18H14BrF6N — CID 155181034

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine
SMILESFC(F)(F)c1cc(CNC2CCc3cc(Br)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14BrF6N/c19-14-2-3-15-11(7-14)1-4-16(15)26-9-10-5-12(17(20,21)22)8-13(6-10)18(23,24)25/h2-3,5-8,16,26H,1,4,9H2
InChIKeyWPCOQSMYUPQSQJ-UHFFFAOYSA-N
MW438.21 g/mol
LogP6.26
Rot. Bonds3

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine (PubChem CID 155181034) has the molecular formula C18H14BrF6N and a molecular weight of 438.21 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine
PubChem CID155181034
Molecular FormulaC18H14BrF6N
Molecular Weight438.21 g/mol
Exact Mass437.02
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine
SMILESFC(F)(F)c1cc(CNC2CCc3cc(Br)ccc32)cc(C(F)(F)F)c1
InChIInChI=1S/C18H14BrF6N/c19-14-2-3-15-11(7-14)1-4-16(15)26-9-10-5-12(17(20,21)22)8-13(6-10)18(23,24)25/h2-3,5-8,16,26H,1,4,9H2
InChIKeyWPCOQSMYUPQSQJ-UHFFFAOYSA-N
XLogP6.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.21
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-bromophenyl)-N-methyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45260295
7-bromo-N-ethyl-2,3-dihydro-1H-inden-1-amine
CID 105502106
1-(4-bromophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 43079351
1-[2-[1-[4-bromo-3-(trifluoromethyl)phenyl]ethyl]phenyl]-N-methylethanamine
CID 12149040
(8R,9S,13S,14S,17S)-3-bromo-13-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-amine
CID 15007455
6-[2,6-bis(trifluoromethyl)phenyl]-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 25154451
5-bromo-4-fluoro-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 58613958
5-bromo-N-ethyl-4-fluoro-N-[2-(3-methylphenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 58614016
N-(5-bromo-2,3-dihydro-1H-inden-1-yl)-2,2,2-trifluoroacetamide
CID 58929224
N-(2-Bromo-4-methyl-5-(trifluoromethyl)benzyl)(3,5-bis(trifluoromethyl)phenyl)methanamine
CID 58968728
5-bromo-N-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 61520517
1-(3-bromo-9H-fluoren-4-yl)-2,2,2-trifluoroethanamine
CID 68293305

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine (CID 155181034) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine is FC(F)(F)c1cc(CNC2CCc3cc(Br)ccc32)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine?
The InChIKey is WPCOQSMYUPQSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF6N/c19-14-2-3-15-11(7-14)1-4-16(15)26-9-10-5-12(17(20,21)22)8-13(6-10)18(23,24)25/h2-3,5-8,16,26H,1,4,9H2.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine has a molecular weight of 438.21 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-bromo-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 155181034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).