4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline

C14H19BrFNO — CID 114340413

IUPAC4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline
SMILESCC1(C)CCC(Oc2cc(Br)c(F)cc2N)CC1
InChIInChI=1S/C14H19BrFNO/c1-14(2)5-3-9(4-6-14)18-13-7-10(15)11(16)8-12(13)17/h7-9H,3-6,17H2,1-2H3
InChIKeyZXNAYPVOFBTWHG-UHFFFAOYSA-N
MW316.21 g/mol
LogP4.52
Rot. Bonds2

About 4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline

4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline (PubChem CID 114340413) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is 4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline.

Molecular Properties

Compound Name4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline
PubChem CID114340413
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC Name4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline
SMILESCC1(C)CCC(Oc2cc(Br)c(F)cc2N)CC1
InChIInChI=1S/C14H19BrFNO/c1-14(2)5-3-9(4-6-14)18-13-7-10(15)11(16)8-12(13)17/h7-9H,3-6,17H2,1-2H3
InChIKeyZXNAYPVOFBTWHG-UHFFFAOYSA-N
XLogP4.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 54.52
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

2-(4,4-dimethylcyclohexyl)oxy-5-fluoro-4-methoxyaniline
CID 114340502
4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine
CID 116735998
4-bromo-2-(2,6-dimethyloxan-4-yl)oxy-5-fluoroaniline
CID 116736563
2-(4,4-dimethylcyclohexyl)oxy-4-methoxyaniline
CID 114340540
5-bromo-2-(3-ethylcyclohexyl)oxy-4-fluoroaniline
CID 66109591
2-(4,4-dimethylcyclohexyl)oxy-5-(trifluoromethyl)aniline
CID 114340421
5-bromo-4-fluoro-2-(6-oxa-2-thiaspiro[4.5]decan-9-yloxy)aniline
CID 103482994
sodium;4-bromo-5-fluoro-2-methoxyaniline;hydride
CID 175500910
[4-bromo-2-(4,4-dimethylcyclohexyl)oxyphenyl]methanamine
CID 114900857
4-(4,4-dimethylcyclohexyl)oxybenzene-1,2-diamine
CID 106748575
2-cyclopropyloxy-5-ethyl-4-fluoroaniline
CID 161010618
2-cyclohexyloxy-4-ethoxy-5-fluoroaniline
CID 63594138

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline?
The IUPAC name of 4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline (CID 114340413) is 4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline.
What is the SMILES notation for 4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline?
The canonical SMILES for 4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline is CC1(C)CCC(Oc2cc(Br)c(F)cc2N)CC1.
What is the InChIKey of 4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline?
The InChIKey is ZXNAYPVOFBTWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-14(2)5-3-9(4-6-14)18-13-7-10(15)11(16)8-12(13)17/h7-9H,3-6,17H2,1-2H3.
What are the key properties of 4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline?
4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline has a molecular weight of 316.21 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4,4-dimethylcyclohexyl)oxy-5-fluoroaniline is sourced from PubChem (CID 114340413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).