N-[(2-bromophenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline

C19H20BrF3N2O — CID 71717139

IUPACN-[(2-bromophenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
SMILESCN1CC[C@H](Oc2cc(NCc3ccccc3Br)ccc2C(F)(F)F)C1
InChIInChI=1S/C19H20BrF3N2O/c1-25-9-8-15(12-25)26-18-10-14(6-7-16(18)19(21,22)23)24-11-13-4-2-3-5-17(13)20/h2-7,10,15,24H,8-9,11-12H2,1H3/t15-/m0/s1
InChIKeyKVPUYEWVBCFJKC-HNNXBMFYSA-N
MW429.28 g/mol
LogP5.16
Rot. Bonds5

About N-[(2-bromophenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline

N-[(2-bromophenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline (PubChem CID 71717139) has the molecular formula C19H20BrF3N2O and a molecular weight of 429.28 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
PubChem CID71717139
Molecular FormulaC19H20BrF3N2O
Molecular Weight429.28 g/mol
Exact Mass428.07
IUPAC NameN-[(2-bromophenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline
SMILESCN1CC[C@H](Oc2cc(NCc3ccccc3Br)ccc2C(F)(F)F)C1
InChIInChI=1S/C19H20BrF3N2O/c1-25-9-8-15(12-25)26-18-10-14(6-7-16(18)19(21,22)23)24-11-13-4-2-3-5-17(13)20/h2-7,10,15,24H,8-9,11-12H2,1H3/t15-/m0/s1
InChIKeyKVPUYEWVBCFJKC-HNNXBMFYSA-N
XLogP5.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.28
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(2-bromophenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline (CID 71717139) is N-[(2-bromophenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2-bromophenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline is CN1CC[C@H](Oc2cc(NCc3ccccc3Br)ccc2C(F)(F)F)C1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline?
The InChIKey is KVPUYEWVBCFJKC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H20BrF3N2O/c1-25-9-8-15(12-25)26-18-10-14(6-7-16(18)19(21,22)23)24-11-13-4-2-3-5-17(13)20/h2-7,10,15,24H,8-9,11-12H2,1H3/t15-/m0/s1.
What are the key properties of N-[(2-bromophenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline?
N-[(2-bromophenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline has a molecular weight of 429.28 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-3-[(3S)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)aniline is sourced from PubChem (CID 71717139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).