3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline

C10H5ClF9NO — CID 19763431

IUPAC3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C10H5ClF9NO/c11-5-2-3(21)1-4(8(13,14)15)6(5)22-10(19,20)7(12)9(16,17)18/h1-2,7H,21H2
InChIKeySYTMFJCOMDPWAG-UHFFFAOYSA-N
MW361.59 g/mol
LogP4.81
Rot. Bonds3

About 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline

3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline (PubChem CID 19763431) has the molecular formula C10H5ClF9NO and a molecular weight of 361.59 g/mol. Its IUPAC name is 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline
PubChem CID19763431
Molecular FormulaC10H5ClF9NO
Molecular Weight361.59 g/mol
Exact Mass360.99
IUPAC Name3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline
SMILESNc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C10H5ClF9NO/c11-5-2-3(21)1-4(8(13,14)15)6(5)22-10(19,20)7(12)9(16,17)18/h1-2,7H,21H2
InChIKeySYTMFJCOMDPWAG-UHFFFAOYSA-N
XLogP4.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-4-(1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy)aniline
CID 15671381
3-Chloro-4-(3-fluorobenzyloxy)aniline
CID 7059263
2,6-Dichloro-4-amino-(1,1,2,2-tetrafluoroethoxy)benzene
CID 5463763
3,5-Dichloro-2-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
CID 15404608
3-((2-Chloro-4-(trifluoromethyl)phenoxy)methyl)aniline
CID 155146049
4-Benzyloxy-3-chloroaniline
CID 1268285
4-(2-Chloro-4-trifluoromethyl)phenoxy-2-fluoroaniline hydrochloride
CID 18525688
3-Chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)aniline
CID 53413194
Cyto2C3
CID 2801250
3-Chloro-4-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenoxy]aniline
CID 178310555
3-Chloro-4-(2,2,2-trifluoroethoxy)aniline
CID 13305525
3-Chloro-4-(2,2-difluoroethoxy)aniline
CID 19627873

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline (CID 19763431) is 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline is Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline?
The InChIKey is SYTMFJCOMDPWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF9NO/c11-5-2-3(21)1-4(8(13,14)15)6(5)22-10(19,20)7(12)9(16,17)18/h1-2,7H,21H2.
What are the key properties of 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline?
3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline has a molecular weight of 361.59 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1,1,2,3,3,3-hexafluoropropoxy)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 19763431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).