N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine

C14H21BrF2N2 — CID 102771953

IUPACN-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(CN(C)CC(F)F)c(Br)c1
InChIInChI=1S/C14H21BrF2N2/c1-10(2)18-7-11-4-5-12(13(15)6-11)8-19(3)9-14(16)17/h4-6,10,14,18H,7-9H2,1-3H3
InChIKeyWKZIREGEDNELAB-UHFFFAOYSA-N
MW335.24 g/mol
LogP3.64
Rot. Bonds7

About N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine

N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine (PubChem CID 102771953) has the molecular formula C14H21BrF2N2 and a molecular weight of 335.24 g/mol. Its IUPAC name is N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine
PubChem CID102771953
Molecular FormulaC14H21BrF2N2
Molecular Weight335.24 g/mol
Exact Mass334.09
IUPAC NameN-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(CN(C)CC(F)F)c(Br)c1
InChIInChI=1S/C14H21BrF2N2/c1-10(2)18-7-11-4-5-12(13(15)6-11)8-19(3)9-14(16)17/h4-6,10,14,18H,7-9H2,1-3H3
InChIKeyWKZIREGEDNELAB-UHFFFAOYSA-N
XLogP3.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.24
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102771957
N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 102771946
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methylcyclobutanamine
CID 102771970
N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine
CID 102773954
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-ethylpropan-1-amine
CID 102769494
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-(2-methylpropyl)cyclopropanamine
CID 102770233
N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N,2-dimethylbutan-1-amine
CID 107454209
N-[[3-bromo-4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102770757
N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
CID 102772620
N-[[3-bromo-4-[(4-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 102773044
1-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 102770943
N-[[3-bromo-4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]methyl]cyclopropanamine
CID 102770756

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine (CID 102771953) is N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(CN(C)CC(F)F)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine?
The InChIKey is WKZIREGEDNELAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrF2N2/c1-10(2)18-7-11-4-5-12(13(15)6-11)8-19(3)9-14(16)17/h4-6,10,14,18H,7-9H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine?
N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine has a molecular weight of 335.24 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 102771953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).