4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline

C15H22BrF2N — CID 107081894

IUPAC4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline
SMILESCCCCCN(c1c(F)cc(CBr)cc1F)C(C)C
InChIInChI=1S/C15H22BrF2N/c1-4-5-6-7-19(11(2)3)15-13(17)8-12(10-16)9-14(15)18/h8-9,11H,4-7,10H2,1-3H3
InChIKeyHLOORBDHQKCXMF-UHFFFAOYSA-N
MW334.25 g/mol
LogP5.26
Rot. Bonds7

About 4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline

4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline (PubChem CID 107081894) has the molecular formula C15H22BrF2N and a molecular weight of 334.25 g/mol. Its IUPAC name is 4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline.

Molecular Properties

Compound Name4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline
PubChem CID107081894
Molecular FormulaC15H22BrF2N
Molecular Weight334.25 g/mol
Exact Mass333.09
IUPAC Name4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline
SMILESCCCCCN(c1c(F)cc(CBr)cc1F)C(C)C
InChIInChI=1S/C15H22BrF2N/c1-4-5-6-7-19(11(2)3)15-13(17)8-12(10-16)9-14(15)18/h8-9,11H,4-7,10H2,1-3H3
InChIKeyHLOORBDHQKCXMF-UHFFFAOYSA-N
XLogP5.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.25
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline?
The IUPAC name of 4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline (CID 107081894) is 4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline.
What is the SMILES notation for 4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline?
The canonical SMILES for 4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline is CCCCCN(c1c(F)cc(CBr)cc1F)C(C)C.
What is the InChIKey of 4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline?
The InChIKey is HLOORBDHQKCXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF2N/c1-4-5-6-7-19(11(2)3)15-13(17)8-12(10-16)9-14(15)18/h8-9,11H,4-7,10H2,1-3H3.
What are the key properties of 4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline?
4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline has a molecular weight of 334.25 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2,6-difluoro-N-pentyl-N-propan-2-ylaniline is sourced from PubChem (CID 107081894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).