N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine

C14H18Cl2F3NO — CID 115513158

IUPACN-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)cc(Cl)c1OCCCC(F)(F)F
InChIInChI=1S/C14H18Cl2F3NO/c1-9(2)20-8-10-6-11(15)7-12(16)13(10)21-5-3-4-14(17,18)19/h6-7,9,20H,3-5,8H2,1-2H3
InChIKeyKPWUNERJIYOALJ-UHFFFAOYSA-N
MW344.20 g/mol
LogP5.21
Rot. Bonds7

About N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine

N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine (PubChem CID 115513158) has the molecular formula C14H18Cl2F3NO and a molecular weight of 344.20 g/mol. Its IUPAC name is N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine
PubChem CID115513158
Molecular FormulaC14H18Cl2F3NO
Molecular Weight344.20 g/mol
Exact Mass343.07
IUPAC NameN-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)cc(Cl)c1OCCCC(F)(F)F
InChIInChI=1S/C14H18Cl2F3NO/c1-9(2)20-8-10-6-11(15)7-12(16)13(10)21-5-3-4-14(17,18)19/h6-7,9,20H,3-5,8H2,1-2H3
InChIKeyKPWUNERJIYOALJ-UHFFFAOYSA-N
XLogP5.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.20
LogP ≤ 55.21
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

1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene
CID 115514411
3-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63902462
N-[[3,5-dichloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]ethanamine
CID 64552689
1-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 60889829
N-[(3,5-dichloro-2-propan-2-yloxyphenyl)methyl]propan-2-amine
CID 43515840
N-[[3,5-dichloro-2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 60887324
N-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine
CID 55057886
N-[[3,5-dichloro-2-(cyclopentylmethoxy)phenyl]methyl]propan-2-amine
CID 63499376
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 17156494
N-propan-2-yl-4-(2,4,6-trichlorophenoxy)butan-1-amine
CID 62572065
N-[(3,5-dichloro-2-pentan-2-yloxyphenyl)methyl]propan-2-amine
CID 107890855
N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine
CID 63499377

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine (CID 115513158) is N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine is CC(C)NCc1cc(Cl)cc(Cl)c1OCCCC(F)(F)F.
What is the InChIKey of N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine?
The InChIKey is KPWUNERJIYOALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2F3NO/c1-9(2)20-8-10-6-11(15)7-12(16)13(10)21-5-3-4-14(17,18)19/h6-7,9,20H,3-5,8H2,1-2H3.
What are the key properties of N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine?
N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine has a molecular weight of 344.20 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 115513158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).