5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline

C10H11ClF3NO — CID 82955578

IUPAC5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline
SMILESNc1cc(Cl)ccc1COCCC(F)(F)F
InChIInChI=1S/C10H11ClF3NO/c11-8-2-1-7(9(15)5-8)6-16-4-3-10(12,13)14/h1-2,5H,3-4,6,15H2
InChIKeyPOTGJGMMOCYFKU-UHFFFAOYSA-N
MW253.65 g/mol
LogP3.39
Rot. Bonds4

About 5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline

5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline (PubChem CID 82955578) has the molecular formula C10H11ClF3NO and a molecular weight of 253.65 g/mol. Its IUPAC name is 5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline.

Molecular Properties

Compound Name5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline
PubChem CID82955578
Molecular FormulaC10H11ClF3NO
Molecular Weight253.65 g/mol
Exact Mass253.05
IUPAC Name5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline
SMILESNc1cc(Cl)ccc1COCCC(F)(F)F
InChIInChI=1S/C10H11ClF3NO/c11-8-2-1-7(9(15)5-8)6-16-4-3-10(12,13)14/h1-2,5H,3-4,6,15H2
InChIKeyPOTGJGMMOCYFKU-UHFFFAOYSA-N
XLogP3.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline
CID 82789716
5-chloro-2-(3,3,3-trifluoropropoxy)aniline
CID 62056679
5-chloro-2-[(4-chlorophenyl)methoxymethyl]aniline
CID 65124394
4-chloro-2-(3,3,3-trifluoropropoxymethyl)pyridine
CID 82954654
3-fluoro-N'-hydroxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
CID 82955096
4-chloro-3-(4,4,4-trifluorobutoxymethyl)aniline
CID 82788714
[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
CID 82955917
4-fluoro-3-(3,3,3-trifluoropropoxymethyl)benzohydrazide
CID 107458270
3-[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]prop-2-yn-1-amine
CID 82954541
2-[(2,4-dichlorophenyl)methoxy]ethanamine
CID 14821323
5-chloro-2-[(2-fluorophenoxy)methyl]aniline
CID 62102569
4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate
CID 113327238

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline?
The IUPAC name of 5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline (CID 82955578) is 5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline.
What is the SMILES notation for 5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline?
The canonical SMILES for 5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline is Nc1cc(Cl)ccc1COCCC(F)(F)F.
What is the InChIKey of 5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline?
The InChIKey is POTGJGMMOCYFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF3NO/c11-8-2-1-7(9(15)5-8)6-16-4-3-10(12,13)14/h1-2,5H,3-4,6,15H2.
What are the key properties of 5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline?
5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline has a molecular weight of 253.65 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline is sourced from PubChem (CID 82955578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).