N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine

C15H21BrF3NO — CID 102774007

IUPACN-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(COCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C15H21BrF3NO/c1-11(2)8-20-9-12-3-4-13(14(16)7-12)10-21-6-5-15(17,18)19/h3-4,7,11,20H,5-6,8-10H2,1-2H3
InChIKeyIYMKMZHNSRMEAS-UHFFFAOYSA-N
MW368.24 g/mol
LogP4.66
Rot. Bonds8

About N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine

N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 102774007) has the molecular formula C15H21BrF3NO and a molecular weight of 368.24 g/mol. Its IUPAC name is N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID102774007
Molecular FormulaC15H21BrF3NO
Molecular Weight368.24 g/mol
Exact Mass367.08
IUPAC NameN-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(COCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C15H21BrF3NO/c1-11(2)8-20-9-12-3-4-13(14(16)7-12)10-21-6-5-15(17,18)19/h3-4,7,11,20H,5-6,8-10H2,1-2H3
InChIKeyIYMKMZHNSRMEAS-UHFFFAOYSA-N
XLogP4.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.24
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 102773637
N-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 102772323
N-[[4-fluoro-3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107456800
2-methyl-N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64552907
N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102771957
N-[[3-bromo-4-(4-methylpentoxymethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 102772501
N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
CID 102772620
N-[[3-bromo-4-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63499249
N-[[3-bromo-2-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 64553120
N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
CID 102773778
1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
CID 102772617
2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene
CID 82787646

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine (CID 102774007) is N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(COCCC(F)(F)F)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is IYMKMZHNSRMEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF3NO/c1-11(2)8-20-9-12-3-4-13(14(16)7-12)10-21-6-5-15(17,18)19/h3-4,7,11,20H,5-6,8-10H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 368.24 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 102774007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).