3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline

C13H17Cl2F2NO — CID 63449963

IUPAC3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline
SMILESCCC(C)C(C)Nc1cc(Cl)c(OC(F)F)c(Cl)c1
InChIInChI=1S/C13H17Cl2F2NO/c1-4-7(2)8(3)18-9-5-10(14)12(11(15)6-9)19-13(16)17/h5-8,13,18H,4H2,1-3H3
InChIKeyIWEYOOUYIKMFLD-UHFFFAOYSA-N
MW312.19 g/mol
LogP5.44
Rot. Bonds6

About 3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline

3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline (PubChem CID 63449963) has the molecular formula C13H17Cl2F2NO and a molecular weight of 312.19 g/mol. Its IUPAC name is 3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline
PubChem CID63449963
Molecular FormulaC13H17Cl2F2NO
Molecular Weight312.19 g/mol
Exact Mass311.07
IUPAC Name3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline
SMILESCCC(C)C(C)Nc1cc(Cl)c(OC(F)F)c(Cl)c1
InChIInChI=1S/C13H17Cl2F2NO/c1-4-7(2)8(3)18-9-5-10(14)12(11(15)6-9)19-13(16)17/h5-8,13,18H,4H2,1-3H3
InChIKeyIWEYOOUYIKMFLD-UHFFFAOYSA-N
XLogP5.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.19
LogP ≤ 55.44
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

2,6-dichloro-4-(3-methylpentan-2-ylamino)phenol
CID 107679023
3,5-dichloro-4-(difluoromethoxy)-N-[1-(furan-2-yl)ethyl]aniline
CID 60935902
3,5-dichloro-4-(difluoromethoxy)-N-(3-methoxy-2-methylpropyl)aniline
CID 116501176
3,5-dichloro-4-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 60935520
2-chloro-4-(3-methylpentan-2-ylamino)benzoic acid
CID 62945460
1-bromo-N-[3,5-dichloro-4-(difluoromethoxy)phenyl]methanesulfonamide
CID 83086658
3,5-dichloro-4-(difluoromethoxy)-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66397700
1,3-dichloro-2-(difluoromethoxy)-5-(dimethylsulfamoylamino)benzene
CID 84584788
3-chloro-N-[3,5-dichloro-4-(difluoromethoxy)phenyl]propanamide
CID 54867408
[3,5-dichloro-4-(difluoromethoxy)phenyl]methanamine
CID 121228247
N-(3-methylpentan-2-yl)-4-propan-2-ylaniline
CID 43101164
3,5-dichloro-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)aniline
CID 62761014

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline?
The IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline (CID 63449963) is 3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline.
What is the SMILES notation for 3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline?
The canonical SMILES for 3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline is CCC(C)C(C)Nc1cc(Cl)c(OC(F)F)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline?
The InChIKey is IWEYOOUYIKMFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2F2NO/c1-4-7(2)8(3)18-9-5-10(14)12(11(15)6-9)19-13(16)17/h5-8,13,18H,4H2,1-3H3.
What are the key properties of 3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline?
3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline has a molecular weight of 312.19 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(difluoromethoxy)-N-(3-methylpentan-2-yl)aniline is sourced from PubChem (CID 63449963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).