4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline

C11H13ClF3NO — CID 82789716

IUPAC4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline
SMILESNc1ccc(Cl)cc1COCCCC(F)(F)F
InChIInChI=1S/C11H13ClF3NO/c12-9-2-3-10(16)8(6-9)7-17-5-1-4-11(13,14)15/h2-3,6H,1,4-5,7,16H2
InChIKeyXHAYOMDZVYZSHN-UHFFFAOYSA-N
MW267.68 g/mol
LogP3.78
Rot. Bonds5

About 4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline

4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline (PubChem CID 82789716) has the molecular formula C11H13ClF3NO and a molecular weight of 267.68 g/mol. Its IUPAC name is 4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline.

Molecular Properties

Compound Name4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline
PubChem CID82789716
Molecular FormulaC11H13ClF3NO
Molecular Weight267.68 g/mol
Exact Mass267.06
IUPAC Name4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline
SMILESNc1ccc(Cl)cc1COCCCC(F)(F)F
InChIInChI=1S/C11H13ClF3NO/c12-9-2-3-10(16)8(6-9)7-17-5-1-4-11(13,14)15/h2-3,6H,1,4-5,7,16H2
InChIKeyXHAYOMDZVYZSHN-UHFFFAOYSA-N
XLogP3.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.68
LogP ≤ 53.78
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

5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline
CID 82955578
4-chloro-3-(4,4,4-trifluorobutoxymethyl)aniline
CID 82788714
2,4-dichloro-5-(4,4,4-trifluorobutoxymethyl)pyridine
CID 116519519
4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate
CID 113327238
3-(4,4,4-trifluorobutoxymethyl)pyridin-2-amine
CID 82792853
5-chloro-2-(3,3,3-trifluoropropoxy)aniline
CID 62056679
2-methoxy-5-(4,4,4-trifluorobutoxymethyl)aniline
CID 82788543
2-bromo-4-fluoro-1-(4,4,4-trifluorobutoxymethyl)benzene
CID 82787646
5-fluoro-2-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 82788247
4-(4,4,4-trifluorobutoxy)benzene-1,2-diamine
CID 106748542
2-chloro-4-(4,4,4-trifluorobutoxymethyl)pyridine
CID 82788913
4-chloro-2-propylaniline
CID 23348961

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline?
The IUPAC name of 4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline (CID 82789716) is 4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline.
What is the SMILES notation for 4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline?
The canonical SMILES for 4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline is Nc1ccc(Cl)cc1COCCCC(F)(F)F.
What is the InChIKey of 4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline?
The InChIKey is XHAYOMDZVYZSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO/c12-9-2-3-10(16)8(6-9)7-17-5-1-4-11(13,14)15/h2-3,6H,1,4-5,7,16H2.
What are the key properties of 4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline?
4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline has a molecular weight of 267.68 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline is sourced from PubChem (CID 82789716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).