3-tert-butyl-2,4-dichloro-5-fluoroaniline

C10H12Cl2FN — CID 176800668

IUPAC3-tert-butyl-2,4-dichloro-5-fluoroaniline
SMILESCC(C)(C)c1c(Cl)c(N)cc(F)c1Cl
InChIInChI=1S/C10H12Cl2FN/c1-10(2,3)7-8(11)5(13)4-6(14)9(7)12/h4H,14H2,1-3H3
InChIKeyPLFQEHBADSUOKI-UHFFFAOYSA-N
MW236.12 g/mol
LogP4.01
Rot. Bonds

About 3-tert-butyl-2,4-dichloro-5-fluoroaniline

3-tert-butyl-2,4-dichloro-5-fluoroaniline (PubChem CID 176800668) has the molecular formula C10H12Cl2FN and a molecular weight of 236.12 g/mol. Its IUPAC name is 3-tert-butyl-2,4-dichloro-5-fluoroaniline.

Molecular Properties

Compound Name3-tert-butyl-2,4-dichloro-5-fluoroaniline
PubChem CID176800668
Molecular FormulaC10H12Cl2FN
Molecular Weight236.12 g/mol
Exact Mass235.03
IUPAC Name3-tert-butyl-2,4-dichloro-5-fluoroaniline
SMILESCC(C)(C)c1c(Cl)c(N)cc(F)c1Cl
InChIInChI=1S/C10H12Cl2FN/c1-10(2,3)7-8(11)5(13)4-6(14)9(7)12/h4H,14H2,1-3H3
InChIKeyPLFQEHBADSUOKI-UHFFFAOYSA-N
XLogP4.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-5-fluorobenzene-1,3-diamine
CID 12029505
3-tert-butyl-1,2,4,5-tetrachlorobenzene
CID 59752465
3-tert-butyl-5-chloro-2-fluoro-4-(trifluoromethyl)aniline
CID 176776154
3-chloro-2,4,6-trifluoroaniline
CID 71758632
3-tert-butyl-5-chloro-2-methyl-4-(trifluoromethyl)aniline
CID 176800814
4-tert-butyl-2-fluoroaniline
CID 10464690
1-N-(4-tert-butylphenyl)-4-chloro-5-fluorobenzene-1,2-diamine
CID 66077387
2-tert-butyl-3-chloroaniline
CID 68787063
2-(3-bromo-4-chloro-5-fluorophenyl)propan-2-amine
CID 117420420
6-tert-butyl-5-chloro-3-fluoropyridin-2-amine
CID 171756183
methyl 6-amino-3-chloro-2,4-difluorobenzoate
CID 139378115
1-(2-chloro-3,5-difluorophenyl)-2-methylpropan-2-amine
CID 117313615

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,4-dichloro-5-fluoroaniline?
The IUPAC name of 3-tert-butyl-2,4-dichloro-5-fluoroaniline (CID 176800668) is 3-tert-butyl-2,4-dichloro-5-fluoroaniline.
What is the SMILES notation for 3-tert-butyl-2,4-dichloro-5-fluoroaniline?
The canonical SMILES for 3-tert-butyl-2,4-dichloro-5-fluoroaniline is CC(C)(C)c1c(Cl)c(N)cc(F)c1Cl.
What is the InChIKey of 3-tert-butyl-2,4-dichloro-5-fluoroaniline?
The InChIKey is PLFQEHBADSUOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2FN/c1-10(2,3)7-8(11)5(13)4-6(14)9(7)12/h4H,14H2,1-3H3.
What are the key properties of 3-tert-butyl-2,4-dichloro-5-fluoroaniline?
3-tert-butyl-2,4-dichloro-5-fluoroaniline has a molecular weight of 236.12 g/mol, XLogP of 4.01, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,4-dichloro-5-fluoroaniline is sourced from PubChem (CID 176800668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).