(1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine

C10H13BrF2N2 — CID 171226270

IUPAC(1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine
SMILESNCCC[C@H](N)c1c(F)cc(Br)cc1F
InChIInChI=1S/C10H13BrF2N2/c11-6-4-7(12)10(8(13)5-6)9(15)2-1-3-14/h4-5,9H,1-3,14-15H2/t9-/m0/s1
InChIKeyRIGVUBKAASOCSA-VIFPVBQESA-N
MW279.13 g/mol
LogP2.47
Rot. Bonds4

About (1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine

(1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine (PubChem CID 171226270) has the molecular formula C10H13BrF2N2 and a molecular weight of 279.13 g/mol. Its IUPAC name is (1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine.

Molecular Properties

Compound Name(1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine
PubChem CID171226270
Molecular FormulaC10H13BrF2N2
Molecular Weight279.13 g/mol
Exact Mass278.02
IUPAC Name(1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine
SMILESNCCC[C@H](N)c1c(F)cc(Br)cc1F
InChIInChI=1S/C10H13BrF2N2/c11-6-4-7(12)10(8(13)5-6)9(15)2-1-3-14/h4-5,9H,1-3,14-15H2/t9-/m0/s1
InChIKeyRIGVUBKAASOCSA-VIFPVBQESA-N
XLogP2.47
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(4-bromo-2,6-difluorophenyl)pentane-1,5-diamine;hydrochloride
CID 171206699
(1R)-1-(2,4,6-trifluorophenyl)butane-1,4-diamine
CID 171204878
(3R)-3-amino-3-(4-bromo-2,6-difluorophenyl)propan-1-ol
CID 131090979
(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171206711
1-(4-bromo-2,6-difluorophenyl)pent-4-yn-1-amine
CID 115859648
(2S)-2-amino-2-(4-bromo-2,6-difluorophenyl)ethanol;hydrochloride
CID 171206728
(1S)-1-(4-bromo-2-fluorophenyl)butane-1,4-diamine
CID 171218948
(1R)-1-(4-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 131315667
(1S)-1-(4-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313079
(3R)-3-amino-3-(2,4-dibromo-6-fluorophenyl)propan-1-ol
CID 130774352
(1S)-1-(3-bromo-5-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171223503
(1S)-1-(2-bromo-6-fluorophenyl)butane-1,4-diamine
CID 171223208

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine?
The IUPAC name of (1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine (CID 171226270) is (1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine.
What is the SMILES notation for (1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine?
The canonical SMILES for (1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine is NCCC[C@H](N)c1c(F)cc(Br)cc1F.
What is the InChIKey of (1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine?
The InChIKey is RIGVUBKAASOCSA-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13BrF2N2/c11-6-4-7(12)10(8(13)5-6)9(15)2-1-3-14/h4-5,9H,1-3,14-15H2/t9-/m0/s1.
What are the key properties of (1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine?
(1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine has a molecular weight of 279.13 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromo-2,6-difluorophenyl)butane-1,4-diamine is sourced from PubChem (CID 171226270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).