N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline

C13H18F3NO — CID 43095630

IUPACN-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline
SMILESCCC(C)C(C)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO/c1-4-9(2)10(3)17-11-5-7-12(8-6-11)18-13(14,15)16/h5-10,17H,4H2,1-3H3
InChIKeyXMEINRULYLHETQ-UHFFFAOYSA-N
MW261.29 g/mol
LogP4.43
Rot. Bonds5

About N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline

N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline (PubChem CID 43095630) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline
PubChem CID43095630
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC NameN-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline
SMILESCCC(C)C(C)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NO/c1-4-9(2)10(3)17-11-5-7-12(8-6-11)18-13(14,15)16/h5-10,17H,4H2,1-3H3
InChIKeyXMEINRULYLHETQ-UHFFFAOYSA-N
XLogP4.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[4-(trifluoromethoxy)anilino]butan-2-ol
CID 65333064
N-(3-methylpentan-2-yl)-4-propan-2-ylaniline
CID 43101164
(2S)-2-amino-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 61172450
N-(3-methylpentan-2-yl)-4-propylaniline
CID 43096096
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
N-[1-(furan-2-yl)ethyl]-4-(trifluoromethoxy)aniline
CID 43193128
N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 83157081
N-[1-[4-(trifluoromethoxy)phenyl]ethyl]butan-2-amine
CID 43190319
ethane;N-methyl-4-(trifluoromethoxy)aniline
CID 143206092
methyl (2R,3S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]pentanoate
CID 7641170
2-(carbamoylamino)-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 3924237
N-(2,2-dimethylpropyl)-4-(trifluoromethoxy)aniline
CID 20786173

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline?
The IUPAC name of N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline (CID 43095630) is N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline is CCC(C)C(C)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline?
The InChIKey is XMEINRULYLHETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-4-9(2)10(3)17-11-5-7-12(8-6-11)18-13(14,15)16/h5-10,17H,4H2,1-3H3.
What are the key properties of N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline?
N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline has a molecular weight of 261.29 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpentan-2-yl)-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 43095630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).