N-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine

C17H19ClFNO — CID 63552934

IUPACN-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(Oc2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C17H19ClFNO/c1-17(2,3)20-11-12-7-8-16(15(19)9-12)21-14-6-4-5-13(18)10-14/h4-10,20H,11H2,1-3H3
InChIKeyJTXIIPFDRHBYTH-UHFFFAOYSA-N
MW307.80 g/mol
LogP5.16
Rot. Bonds4

About N-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine

N-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63552934) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is N-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
PubChem CID63552934
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC NameN-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(Oc2cccc(Cl)c2)c(F)c1
InChIInChI=1S/C17H19ClFNO/c1-17(2,3)20-11-12-7-8-16(15(19)9-12)21-14-6-4-5-13(18)10-14/h4-10,20H,11H2,1-3H3
InChIKeyJTXIIPFDRHBYTH-UHFFFAOYSA-N
XLogP5.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.80
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methoxyethanamine
CID 63070975
2-[4-(3-chlorophenoxy)-3-fluorophenyl]ethanamine
CID 55238186
N-[[2-chloro-6-(3-chlorophenoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63552561
1-[4-(3-tert-butylphenoxy)-3-fluorophenyl]-N-methylmethanamine
CID 43283755
1-[4-(3,5-dichlorophenoxy)-3-fluorophenyl]-N-methylmethanamine
CID 43622080
N-[(3-fluoro-4-phenylmethoxyphenyl)methyl]-2-methylpropan-2-amine
CID 59768400
1-[4-(3-chlorophenoxy)-3-fluorophenyl]-N-methylethanamine
CID 43285582
N-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 103848215
N-[[3-chloro-4-(3-chlorophenoxy)phenyl]methyl]ethanamine
CID 81154643
N-[[6-(3-chlorophenoxy)-2-pyridinyl]methyl]-2-methylpropan-2-amine
CID 62322346
N-[(4-chloro-2-phenoxyphenyl)methyl]-2-methylpropan-2-amine
CID 114855696
N-[[3-fluoro-4-(3-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 43283333

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine (CID 63552934) is N-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(Oc2cccc(Cl)c2)c(F)c1.
What is the InChIKey of N-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is JTXIIPFDRHBYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-17(2,3)20-11-12-7-8-16(15(19)9-12)21-14-6-4-5-13(18)10-14/h4-10,20H,11H2,1-3H3.
What are the key properties of N-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine?
N-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 307.80 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63552934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).